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DAMASK_EICMD
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Merge branch 'development' into marc-mesh-simplification

This commit is contained in:
Martin Diehl 2019-06-04 20:29:01 +02:00
parent 96cb2a8fb8 038aed1f6e
commit 04ee252be7
79 changed files with 2465 additions and 4483 deletions
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2
PRIVATE

@ -1 +1 @@
Subproject commit 3a2f89547c264044a7bfab9d33aee78eec495a76
Subproject commit 64cda1c010d500f662cd9a298c7b7ad10ab91c3c

2
VERSION
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@ -1 +1 @@
v2.0.3-332-g5abcca50
v2.0.3-369-g951134d1

2
cmake/Compiler-Intel.cmake
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@ -32,6 +32,8 @@
# disables warnings ...
set (COMPILE_FLAGS "${COMPILE_FLAGS} 5268")
# ... the text exceeds right hand column allowed on the line (we have only comments there)
set (COMPILE_FLAGS "${COMPILE_FLAGS},7624")
# ... about deprecated forall (has nice syntax and most likely a performance advantage)
set (COMPILE_FLAGS "${COMPILE_FLAGS} -warn")
# enables warnings ...

1
examples/SpectralMethod/Polycrystal/material.config
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@ -11,7 +11,6 @@ mech none
[almostAll]
(output) phase
(output) texture
(output) volume
(output) orientation # quaternion
(output) grainrotation # deviation from initial orientation as axis (1-3) and angle in degree (4)
(output) f # deformation gradient tensor; synonyms: "defgrad"

2
processing/post/addGradient.py
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@ -52,7 +52,7 @@ def gradFFT(geomdim,field):
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog option [ASCIItable(s)]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add column(s) containing gradient of requested column(s).
Operates on periodic ordered three-dimensional data sets
of vector and scalar fields.

2
processing/post/vtk_pointCloud.py
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@ -98,6 +98,6 @@ for name in filenames:
writer.Write()
if name is None: sys.stdout.write(writer.GetOutputString()[:writer.GetOutputStringLength()]) # limiting of outputString is fix for vtk <7.0
if name is None: sys.stdout.write(writer.GetOutputString())
table.close()

2
processing/post/vtk_rectilinearGrid.py
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@ -129,6 +129,6 @@ for name in filenames:
writer.Write()
if name is None: sys.stdout.write(writer.GetOutputString()[:writer.GetOutputStringLength()]) # limiting of outputString is fix for vtk <7.0
if name is None: sys.stdout.write(writer.GetOutputString())
table.close()

257
processing/pre/geom_addPrimitive.py
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@ -1,85 +1,88 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
import numpy as np
import os
import sys
from io import StringIO
from optparse import OptionParser
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
identifiers = {
'grid': ['a','b','c'],
'size': ['x','y','z'],
'origin': ['x','y','z'],
}
mappings = {
'grid': lambda x: int(x),
'size': lambda x: float(x),
'origin': lambda x: float(x),
'homogenization': lambda x: int(x),
'microstructures': lambda x: int(x),
}
parser = OptionParser(option_class=damask.extendableOption, usage='%prog option [geomfile(s)]', description = """
Positions a geometric object within the (three-dimensional) canvas of a spectral geometry description.
Depending on the sign of the dimension parameters, these objects can be boxes, cylinders, or ellipsoids.
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [geomfile(s)]', description = """
Inserts a primitive geometric object at a given position.
These objects can be boxes, cylinders, or ellipsoids.
""", version = scriptID)
parser.add_option('-c', '--center', dest='center',
parser.add_option('-c', '--center',
dest='center',
type='float', nargs = 3, metavar=' '.join(['float']*3),
help='a,b,c origin of primitive %default')
parser.add_option('-d', '--dimension', dest='dimension',
parser.add_option('-d', '--dimension',
dest='dimension',
type='float', nargs = 3, metavar=' '.join(['float']*3),
help='a,b,c extension of hexahedral box; negative values are diameters')
parser.add_option('-e', '--exponent', dest='exponent',
help='a,b,c extension of hexahedral box')
parser.add_option('-e', '--exponent',
dest='exponent',
type='float', nargs = 3, metavar=' '.join(['float']*3),
help='i,j,k exponents for axes - 0 gives octahedron (|x|^(2^0) + |y|^(2^0) + |z|^(2^0) < 1), \
1 gives a sphere (|x|^(2^1) + |y|^(2^1) + |z|^(2^1) < 1), \
large values produce boxes, negative turns concave.')
parser.add_option('-f', '--fill', dest='fill',
type='float', metavar = 'float',
help='grain index to fill primitive. "0" selects maximum microstructure index + 1 [%default]')
parser.add_option('-q', '--quaternion', dest='quaternion',
help='i,j,k exponents for axes: '+
'0 gives octahedron (|x|^(2^0) + |y|^(2^0) + |z|^(2^0) < 1), '+
'1 gives a sphere (|x|^(2^1) + |y|^(2^1) + |z|^(2^1) < 1), '+
'large values produce boxes, negative turn concave.')
parser.add_option('-f', '--fill',
dest='fill',
type='float', metavar = 'int',
help='microstructure index to fill primitive, defaults to max microstructure index + 1')
parser.add_option('-q', '--quaternion',
dest='quaternion',
type='float', nargs = 4, metavar=' '.join(['float']*4),
help = 'rotation of primitive as quaternion')
parser.add_option('-a', '--angleaxis', dest='angleaxis', type=float,
nargs = 4, metavar=' '.join(['float']*4),
parser.add_option('-a', '--angleaxis',
dest='angleaxis',
type=float, nargs = 4, metavar=' '.join(['float']*4),
help = 'axis and angle to rotate primitive')
parser.add_option( '--degrees', dest='degrees',
parser.add_option( '--degrees',
dest='degrees',
action='store_true',
help = 'angle is given in degrees [%default]')
parser.add_option( '--nonperiodic', dest='periodic',
help = 'angle is given in degrees')
parser.add_option( '--nonperiodic',
dest='periodic',
action='store_false',
help = 'wrap around edges [%default]')
parser.add_option( '--realspace', dest='realspace',
help = 'wrap around edges')
parser.add_option( '--realspace',
dest='realspace',
action='store_true',
help = '-c and -d span [origin,origin+size] instead of [0,grid] coordinates')
parser.add_option( '--invert', dest='inside',
parser.add_option( '--invert',
dest='inside',
action='store_false',
help = 'invert the volume filled by the primitive (inside/outside)')
parser.add_option('--float', dest = 'float',
action = 'store_true',
help = 'use float input')
parser.set_defaults(center = (.0,.0,.0),
fill = 0.0,
degrees = False,
exponent = (20,20,20), # box shape by default
periodic = True,
realspace = False,
inside = True,
float = False,
)
(options, filenames) = parser.parse_args()
if options.dimension is None:
parser.error('no dimension specified.')
parser.error('no dimension specified.')
if [options.angleaxis,options.quaternion].count(None) == 0:
parser.error('more than one rotation specified.')
if options.angleaxis is not None:
rotation = damask.Rotation.fromAxisAngle(np.array(options.angleaxis),options.degrees,normalise=True)
elif options.quaternion is not None:
@ -87,157 +90,49 @@ elif options.quaternion is not None:
else:
rotation = damask.Rotation()
datatype = 'f' if options.float else 'i'
options.center = np.array(options.center)
options.dimension = np.array(options.dimension)
# undo logarithmic sense of exponent and generate ellipsoids for negative dimensions (backward compatibility)
options.exponent = np.where(np.array(options.dimension) > 0, np.power(2,options.exponent), 2)
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try: table = damask.ASCIItable(name = name,
buffered = False,
labeled = False)
except: continue
damask.util.report(scriptName,name)
# --- interpret header ----------------------------------------------------------------------------
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
grid = geom.get_grid()
size = geom.get_size()
table.head_read()
info,extra_header = table.head_getGeom()
damask.util.report_geom(info)
errors = []
if np.any(info['grid'] < 1): errors.append('invalid grid a b c.')
if np.any(info['size'] <= 0.0): errors.append('invalid size x y z.')
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
#--- read data ------------------------------------------------------------------------------------
microstructure = table.microstructure_read(info['grid'],datatype) # read microstructure
# --- do work ------------------------------------------------------------------------------------
newInfo = {
'microstructures': 0,
}
options.fill = np.nanmax(microstructure)+1 if options.fill == 0 else options.fill
microstructure = microstructure.reshape(info['grid'],order='F')
# coordinates given in real space (default) vs voxel space
# scale to box of size [1.0,1.0,1.0]
if options.realspace:
options.center -= info['origin']
options.center *= np.array(info['grid']) / np.array(info['size'])
options.dimension *= np.array(info['grid']) / np.array(info['size'])
center = (np.array(options.center) - geom.get_origin())/size
r = np.array(options.dimension)/size/2.0
else:
center = (np.array(options.center) + 0.5)/grid
r = np.array(options.dimension)/grid/2.0
grid = microstructure.shape
if np.any(center<0.0) or np.any(center>=1.0): print('error')
# change to coordinate space where the primitive is the unit sphere/cube/etc
if options.periodic: # use padding to achieve periodicity
(X, Y, Z) = np.meshgrid(np.arange(-grid[0]/2, (3*grid[0])/2, dtype=np.float32), # 50% padding on each side
np.arange(-grid[1]/2, (3*grid[1])/2, dtype=np.float32),
np.arange(-grid[2]/2, (3*grid[2])/2, dtype=np.float32),
indexing='ij')
# Padding handling
X = np.roll(np.roll(np.roll(X,
-grid[0]//2, axis=0),
-grid[1]//2, axis=1),
-grid[2]//2, axis=2)
Y = np.roll(np.roll(np.roll(Y,
-grid[0]//2, axis=0),
-grid[1]//2, axis=1),
-grid[2]//2, axis=2)
Z = np.roll(np.roll(np.roll(Z,
-grid[0]//2, axis=0),
-grid[1]//2, axis=1),
-grid[2]//2, axis=2)
else: # nonperiodic, much lighter on resources
# change to coordinate space where the primitive is the unit sphere/cube/etc
(X, Y, Z) = np.meshgrid(np.arange(0, grid[0], dtype=np.float32),
np.arange(0, grid[1], dtype=np.float32),
np.arange(0, grid[2], dtype=np.float32),
indexing='ij')
# first by translating the center onto 0, 0.5 shifts the voxel origin onto the center of the voxel
X -= options.center[0] - 0.5
Y -= options.center[1] - 0.5
Z -= options.center[2] - 0.5
# and then by applying the rotation
(X, Y, Z) = rotation * (X, Y, Z)
# and finally by scaling (we don't worry about options.dimension being negative, np.abs occurs on the microstructure = np.where... line)
X /= options.dimension[0] * 0.5
Y /= options.dimension[1] * 0.5
Z /= options.dimension[2] * 0.5
# High exponents can cause underflow & overflow - loss of precision is okay here, we just compare it to 1, so +infinity and 0 are fine
old_settings = np.seterr()
offset = np.ones(3)*0.5 if options.periodic else center
mask = np.full(grid,False)
# High exponents can cause underflow & overflow - okay here, just compare to 1, so +infinity and 0 are fine
np.seterr(over='ignore', under='ignore')
if options.periodic: # use padding to achieve periodicity
inside = np.zeros(grid, dtype=bool)
for i in range(2):
for j in range(2):
for k in range(2):
inside = inside | ( # Most of this is handling the padding
np.abs(X[grid[0] * i : grid[0] * (i+1),
grid[1] * j : grid[1] * (j+1),
grid[2] * k : grid[2] * (k+1)])**options.exponent[0] +
np.abs(Y[grid[0] * i : grid[0] * (i+1),
grid[1] * j : grid[1] * (j+1),
grid[2] * k : grid[2] * (k+1)])**options.exponent[1] +
np.abs(Z[grid[0] * i : grid[0] * (i+1),
grid[1] * j : grid[1] * (j+1),
grid[2] * k : grid[2] * (k+1)])**options.exponent[2] <= 1.0)
microstructure = np.where(inside,
options.fill if options.inside else microstructure,
microstructure if options.inside else options.fill)
else: # nonperiodic, much lighter on resources
microstructure = np.where(np.abs(X)**options.exponent[0] +
np.abs(Y)**options.exponent[1] +
np.abs(Z)**options.exponent[2] <= 1.0,
options.fill if options.inside else microstructure,
microstructure if options.inside else options.fill)
e = 2.0**np.array(options.exponent)
for x in range(grid[0]):
for y in range(grid[1]):
for z in range(grid[2]):
coords = np.array([x+0.5,y+0.5,z+0.5])/grid
mask[x,y,z] = np.sum(np.abs((rotation*(coords-offset))/r)**e) < 1
np.seterr(**old_settings) # Reset warnings to old state
newInfo['microstructures'] = len(np.unique(microstructure))
if options.periodic:
shift = ((offset-center)*grid).astype(int)
mask = np.roll(mask,shift,(0,1,2))
# --- report ---------------------------------------------------------------------------------------
if (newInfo['microstructures'] != info['microstructures']):
damask.util.croak('--> microstructures: {}'.format(newInfo['microstructures']))
if options.inside: mask = np.logical_not(mask)
fill = np.nanmax(geom.microstructure)+1 if options.fill is None else options.fill
damask.util.croak(geom.update(np.where(mask,geom.microstructure,fill)))
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
#--- write header ---------------------------------------------------------------------------------
table.info_clear()
table.info_append(extra_header+[
scriptID + ' ' + ' '.join(sys.argv[1:]),
"grid\ta {}\tb {}\tc {}".format(*info['grid']),
"size\tx {}\ty {}\tz {}".format(*info['size']),
"origin\tx {}\ty {}\tz {}".format(*info['origin']),
"homogenization\t{}".format(info['homogenization']),
"microstructures\t{}".format(newInfo['microstructures']),
])
table.labels_clear()
table.head_write()
table.output_flush()
# --- write microstructure information ------------------------------------------------------------
format = '%g' if options.float else '%{}i'.format(int(math.floor(math.log10(np.nanmax(microstructure))+1)))
table.data = microstructure.reshape((info['grid'][0],info['grid'][1]*info['grid'][2]),order='F').transpose()
table.data_writeArray(format,delimiter = ' ')
#--- output finalization --------------------------------------------------------------------------
table.close()
if name is None:
sys.stdout.write(str(geom.show()))
else:
geom.to_file(name)

192
processing/pre/geom_canvas.py
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@ -1,181 +1,77 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
import numpy as np
import os
import sys
from io import StringIO
from optparse import OptionParser
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog option(s) [geomfile(s)]', description = """
Changes the (three-dimensional) canvas of a spectral geometry description.
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [geomfile(s)]', description = """
Increases or decreases the (three-dimensional) canvas.
Grid can be given as absolute or relative values, e.g. 16 16 16 or 2x 0.5x 32.
""", version = scriptID)
parser.add_option('-g',
'--grid',
parser.add_option('-g','--grid',
dest = 'grid',
type = 'string', nargs = 3, metavar = ' '.join(['string']*3),
help = 'a,b,c grid of hexahedral box. [auto]')
parser.add_option('-o',
'--offset',
help = 'a,b,c grid of hexahedral box')
parser.add_option('-o','--offset',
dest = 'offset',
type = 'int', nargs = 3, metavar = ' '.join(['int']*3),
help = 'a,b,c offset from old to new origin of grid [%default]')
parser.add_option('-f',
'--fill',
parser.add_option('-f','--fill',
dest = 'fill',
type = 'float', metavar = 'float',
help = '(background) canvas grain index. "0" selects maximum microstructure index + 1 [%default]')
parser.add_option('--float',
dest = 'float',
action = 'store_true',
help = 'use float input')
parser.add_option('--blank',
dest = 'blank',
action = 'store_true',
help = 'blank out (optional) input canvas content')
type = 'float', metavar = 'int',
help = 'background microstructure index, defaults to max microstructure index + 1')
parser.set_defaults(grid = ['0','0','0'],
offset = (0,0,0),
fill = 0.0,
float = False,
)
parser.set_defaults(offset = (0,0,0))
(options, filenames) = parser.parse_args()
datatype = 'f' if options.float else 'i'
options.grid = ['1','1','1'] if options.blank and options.grid == ['0','0','0'] else options.grid
options.fill = 1 if options.blank and options.fill == 0 else options.fill
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try: table = damask.ASCIItable(name = name,
buffered = False,
labeled = False)
except: continue
damask.util.report(scriptName,name)
if options.blank:
extra_header = []
info = {}
info['grid'] = np.zeros(3,dtype=int)
info['size'] = np.zeros(3,dtype=float)
info['origin'] = np.zeros(3,dtype=float)
info['microstructures'] = 0
info['homogenization'] = 1
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
origin = geom.get_origin()
size = geom.get_size()
old = new = geom.get_grid()
offset = np.asarray(options.offset)
if options.grid is not None:
new = np.maximum(1,
np.array([int(o*float(n.lower().replace('x',''))) if n.lower().endswith('x') \
else int(n) for o,n in zip(old,options.grid)],dtype=int))
canvas = np.full(new,options.fill if options.fill is not None
else np.nanmax(geom.microstructure)+1,geom.microstructure.dtype)
l = np.clip( offset, 0,np.minimum(old +offset,new))
r = np.clip( offset+old,0,np.minimum(old*2+offset,new))
L = np.clip(-offset, 0,np.minimum(new -offset,old))
R = np.clip(-offset+new,0,np.minimum(new*2-offset,old))
canvas[l[0]:r[0],l[1]:r[1],l[2]:r[2]] = geom.microstructure[L[0]:R[0],L[1]:R[1],L[2]:R[2]]
damask.util.croak(geom.update(canvas,origin=origin+offset*size/old,rescale=True))
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
if name is None:
sys.stdout.write(str(geom.show()))
else:
# --- interpret header ----------------------------------------------------------------------------
table.head_read()
info,extra_header = table.head_getGeom()
damask.util.report_geom(info)
errors = []
if np.any(info['grid'] < 1): errors.append('invalid grid a b c.')
if np.any(info['size'] <= 0.0): errors.append('invalid size x y z.')
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
# --- read data ------------------------------------------------------------------------------------
microstructure = table.microstructure_read(info['grid'],datatype).reshape(info['grid'],order='F') # read microstructure
# --- do work ------------------------------------------------------------------------------------
newInfo = {
'grid': np.zeros(3,'i'),
'origin': np.zeros(3,'d'),
'microstructures': 0,
}
newInfo['grid'] = np.array([int(o*float(n.translate(None,'xX'))) if n[-1].lower() == 'x'\
else int(n) for o,n in zip(info['grid'],options.grid)],'i')
newInfo['grid'] = np.where(newInfo['grid'] > 0, newInfo['grid'],info['grid'])
microstructure_cropped = np.zeros(newInfo['grid'],datatype)
microstructure_cropped.fill(options.fill if options.float or options.fill > 0 else np.nanmax(microstructure)+1)
if not options.blank:
xindex = np.arange(max(options.offset[0],0),min(options.offset[0]+newInfo['grid'][0],info['grid'][0]))
yindex = np.arange(max(options.offset[1],0),min(options.offset[1]+newInfo['grid'][1],info['grid'][1]))
zindex = np.arange(max(options.offset[2],0),min(options.offset[2]+newInfo['grid'][2],info['grid'][2]))
translate_x = [i - options.offset[0] for i in xindex]
translate_y = [i - options.offset[1] for i in yindex]
translate_z = [i - options.offset[2] for i in zindex]
if 0 in map(len,[xindex,yindex,zindex,translate_x,translate_y,translate_z]):
damask.util.croak('invaldid combination of grid and offset.')
table.close(dismiss = True)
continue
microstructure_cropped[min(translate_x):max(translate_x)+1,
min(translate_y):max(translate_y)+1,
min(translate_z):max(translate_z)+1] \
= microstructure[min(xindex):max(xindex)+1,
min(yindex):max(yindex)+1,
min(zindex):max(zindex)+1]
newInfo['size'] = info['size']/info['grid']*newInfo['grid'] if np.all(info['grid'] > 0) else newInfo['grid']
newInfo['origin'] = info['origin']+(info['size']/info['grid'] if np.all(info['grid'] > 0) \
else newInfo['size']/newInfo['grid'])*options.offset
newInfo['microstructures'] = len(np.unique(microstructure_cropped))
# --- report ---------------------------------------------------------------------------------------
remarks = []
errors = []
if (any(newInfo['grid'] != info['grid'])):
remarks.append('--> grid a b c: {}'.format(' x '.join(map(str,newInfo['grid']))))
if (any(newInfo['size'] != info['size'])):
remarks.append('--> size x y z: {}'.format(' x '.join(map(str,newInfo['size']))))
if (any(newInfo['origin'] != info['origin'])):
remarks.append('--> origin x y z: {}'.format(' : '.join(map(str,newInfo['origin']))))
if ( newInfo['microstructures'] != info['microstructures']):
remarks.append('--> microstructures: {}'.format(newInfo['microstructures']))
if np.any(newInfo['grid'] < 1): errors.append('invalid new grid a b c.')
if np.any(newInfo['size'] <= 0.0): errors.append('invalid new size x y z.')
if remarks != []: damask.util.croak(remarks)
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
# --- write header ---------------------------------------------------------------------------------
table.info_clear()
table.info_append(extra_header+[
scriptID + ' ' + ' '.join(sys.argv[1:]),
"grid\ta {}\tb {}\tc {}".format(*newInfo['grid']),
"size\tx {}\ty {}\tz {}".format(*newInfo['size']),
"origin\tx {}\ty {}\tz {}".format(*newInfo['origin']),
"homogenization\t{}".format(info['homogenization']),
"microstructures\t{}".format(newInfo['microstructures']),
])
table.labels_clear()
table.head_write()
table.output_flush()
# --- write microstructure information ------------------------------------------------------------
format = '%g' if options.float else '%{}i'.format(int(math.floor(math.log10(np.nanmax(microstructure_cropped))+1)))
table.data = microstructure_cropped.reshape((newInfo['grid'][0],newInfo['grid'][1]*newInfo['grid'][2]),order='F').transpose()
table.data_writeArray(format,delimiter=' ')
# --- output finalization --------------------------------------------------------------------------
table.close() # close ASCII table
geom.to_file(name)

39
processing/pre/geom_check.py Executable file
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@ -0,0 +1,39 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [geomfile(s)]', description = """
Writes vtk file for visualization.
""", version = scriptID)
(options, filenames) = parser.parse_args()
if filenames == []: filenames = [None]
for name in filenames:
damask.util.report(scriptName,name)
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
damask.util.croak(geom)
if name is None:
sys.stdout.write(geom.to_vtk())
else:
geom.to_vtk(os.path.splitext(name)[0])

25
processing/pre/geom_check.sh
View File

@ -1,25 +0,0 @@
#!/usr/bin/env bash
if [[ "$1" == "-f" || "$1" == "--float" ]]; then
shift
arg='--float'
else
arg=''
fi
for geom in "$@"
do
geom_toTable $arg \
< $geom \
| \
vtk_rectilinearGrid > ${geom%.*}.vtk
geom_toTable $arg \
< $geom \
| \
vtk_addRectilinearGridData \
--vtk ${geom%.*}.vtk \
--data microstructure \
rm ${geom%.*}.vtk
done

83
processing/pre/geom_clean.py
View File

@ -1,17 +1,23 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
import numpy as np
import damask
from scipy import ndimage
import os
import sys
from io import StringIO
from optparse import OptionParser
from scipy import ndimage
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
def mostFrequent(arr):
return np.argmax(np.bincount(arr.astype('int')))
unique, inverse = np.unique(arr, return_inverse=True)
return unique[np.argmax(np.bincount(inverse))]
#--------------------------------------------------------------------------------------------------
@ -19,76 +25,33 @@ def mostFrequent(arr):
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [geomfile(s)]', description = """
Smooth geometry by selecting most frequent microstructure index within given stencil at each location.
Smooth microstructure by selecting most frequent index within given stencil at each location.
""", version=scriptID)
parser.add_option('-s','--stencil',
dest = 'stencil',
type = 'int', metavar = 'int',
help = 'size of smoothing stencil [%default]')
parser.set_defaults(stencil = 3,
)
parser.set_defaults(stencil = 3)
(options, filenames) = parser.parse_args()
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try: table = damask.ASCIItable(name = name,
buffered = False,
labeled = False)
except: continue
damask.util.report(scriptName,name)
# --- interpret header ----------------------------------------------------------------------------
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
table.head_read()
info,extra_header = table.head_getGeom()
damask.util.report_geom(info)
damask.util.croak(geom.update(ndimage.filters.generic_filter(
geom.microstructure,mostFrequent,
size=(options.stencil,)*3).astype(geom.microstructure.dtype)))
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
errors = []
if np.any(info['grid'] < 1): errors.append('invalid grid a b c.')
if np.any(info['size'] <= 0.0): errors.append('invalid size x y z.')
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
# --- read data ------------------------------------------------------------------------------------
microstructure = table.microstructure_read(info['grid']).reshape(info['grid'],order='F') # read microstructure
# --- do work ------------------------------------------------------------------------------------
microstructure = ndimage.filters.generic_filter(microstructure,mostFrequent,size=(options.stencil,)*3).astype('int_')
newInfo = {'microstructures': len(np.unique(microstructure))}
# --- report ---------------------------------------------------------------------------------------
if ( newInfo['microstructures'] != info['microstructures']):
damask.util.croak('--> microstructures: %i'%newInfo['microstructures'])
info['microstructures'] == newInfo['microstructures']
# --- write header ---------------------------------------------------------------------------------
table.info_clear()
table.info_append([scriptID + ' ' + ' '.join(sys.argv[1:]),])
table.head_putGeom(info)
table.info_append([extra_header])
table.labels_clear()
table.head_write()
# --- write microstructure information ------------------------------------------------------------
formatwidth = int(math.floor(math.log10(np.nanmax(microstructure))+1))
table.data = microstructure.reshape((info['grid'][0],np.prod(info['grid'][1:])),order='F').transpose()
table.data_writeArray('%{}i'.format(formatwidth),delimiter = ' ')
# --- output finalization --------------------------------------------------------------------------
table.close() # close ASCII table
if name is None:
sys.stdout.write(str(geom.show()))
else:
geom.to_file(name)

162
processing/pre/geom_fromDREAM3D.py
View File

@ -1,11 +1,15 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,h5py
import numpy as np
import os
import sys
from optparse import OptionParser
import h5py
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
@ -14,40 +18,50 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [dream3dfile[s]]', description = """
Convert DREAM3D file to geometry file. This can be done from cell data (direct pointwise takeover) or
from grain data (individual grains are segmented). Requires orientation data as quaternion.
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [DREAM.3Dfile(s)]', description = """
Converts DREAM.3D file. Input can be cell data (direct pointwise takeover) or grain data (individual
grains are segmented). Requires orientation data as quaternion.
""", version = scriptID)
parser.add_option('-b','--basegroup',
dest = 'basegroup', metavar = 'string',
dest = 'basegroup',
metavar = 'string',
help = 'name of the group in "DataContainers" containing the pointwise (and, if applicable grain average) data')
parser.add_option('-p','--pointwise',
dest = 'pointwise', metavar = 'string',
dest = 'pointwise',
metavar = 'string',
help = 'name of the group in "DataContainers/<basegroup>" containing pointwise data [%default]')
parser.add_option('-a','--average',
dest = 'average', metavar = 'string',
dest = 'average',
metavar = 'string',
help = 'name of the group in "DataContainers</basegroup>" containing grain average data. '\
+ 'Leave empty for pointwise data')
parser.add_option('--phase',
dest = 'phase',
type = 'string', metavar = 'string',
type = 'string',
metavar = 'string',
help = 'name of the dataset containing pointwise/average phase IDs [%default]')
parser.add_option('--microstructure',
dest = 'microstructure',
type = 'string', metavar = 'string',
type = 'string',
metavar = 'string',
help = 'name of the dataset connecting pointwise and average data [%default]')
parser.add_option('-q', '--quaternion',
dest = 'quaternion',
type = 'string', metavar='string',
type = 'string',
metavar='string',
help = 'name of the dataset containing pointwise/average orientation as quaternion [%default]')
parser.add_option('--homogenization',
dest = 'homogenization',
type = 'int', metavar = 'int',
help = 'homogenization index to be used [%default]')
parser.set_defaults(pointwise = 'CellData',
quaternion = 'Quats',
phase = 'Phases',
microstructure = 'FeatureIds',
crystallite = 1,
homogenization = 1,
)
(options, filenames) = parser.parse_args()
@ -57,70 +71,62 @@ if options.basegroup is None:
rootDir ='DataContainers'
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: parser.error('no input file specified.')
for name in filenames:
try:
table = damask.ASCIItable(outname = os.path.splitext(name)[0]+'.geom',
buffered = False, labeled=False,
)
except: continue
damask.util.report(scriptName,name)
errors = []
info = {}
ori = []
inFile = h5py.File(name, 'r')
group_geom = os.path.join(rootDir,options.basegroup,'_SIMPL_GEOMETRY')
try:
info['size'] = inFile[os.path.join(group_geom,'DIMENSIONS')][...] \
* inFile[os.path.join(group_geom,'SPACING')][...]
info['grid'] = inFile[os.path.join(group_geom,'DIMENSIONS')][...]
info['origin'] = inFile[os.path.join(group_geom,'ORIGIN')][...]
size = inFile[os.path.join(group_geom,'DIMENSIONS')][...] \
* inFile[os.path.join(group_geom,'SPACING')][...]
grid = inFile[os.path.join(group_geom,'DIMENSIONS')][...]
origin = inFile[os.path.join(group_geom,'ORIGIN')][...]
except:
errors.append('Geometry data ({}) not found'.format(group_geom))
group_pointwise = os.path.join(rootDir,options.basegroup,options.pointwise)
if options.average is None:
label = 'point'
N_microstructure = np.product(info['grid'])
label = 'Point'
dataset = os.path.join(group_pointwise,options.quaternion)
try:
quats = np.reshape(inFile[dataset][...],(N_microstructure,4))
texture = [damask.Rotation.fromQuaternion(q,True,P=+1) for q in quats]
quats = np.reshape(inFile[dataset][...],(np.product(grid),4))
rot = [damask.Rotation.fromQuaternion(q,True,P=+1) for q in quats]
except:
errors.append('Pointwise orientation (quaternion) data ({}) not readable'.format(dataset))
dataset = os.path.join(group_pointwise,options.phase)
try:
phase = np.reshape(inFile[dataset][...],(N_microstructure))
phase = np.reshape(inFile[dataset][...],(np.product(grid)))
except:
errors.append('Pointwise phase data ({}) not readable'.format(dataset))
microstructure = np.arange(1,np.product(grid)+1,dtype=int).reshape(grid,order='F')
else:
label = 'grain'
label = 'Grain'
dataset = os.path.join(group_pointwise,options.microstructure)
try:
microstructure = np.reshape(inFile[dataset][...],(np.product(info['grid'])))
N_microstructure = np.max(microstructure)
microstructure = np.transpose(inFile[dataset][...].reshape(grid[::-1]),(2,1,0)) # convert from C ordering
except:
errors.append('Link between pointwise and grain average data ({}) not readable'.format(dataset))
group_average = os.path.join(rootDir,options.basegroup,options.average)
dataset = os.path.join(group_average,options.quaternion)
try:
texture = [damask.Rotation.fromQuaternion(q,True,P=+1) for q in inFile[dataset][...][1:]] # skip first entry (unindexed)
rot = [damask.Rotation.fromQuaternion(q,True,P=+1) for q in inFile[dataset][...][1:]] # skip first entry (unindexed)
except:
errors.append('Average orientation data ({}) not readable'.format(dataset))
dataset = os.path.join(group_average,options.phase)
try:
phase = [i[0] for i in inFile[dataset][...]][1:] # skip first entry (unindexed)
@ -129,60 +135,24 @@ for name in filenames:
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
mat = damask.Material()
mat.verbose = False
# dummy <homogenization>
h = damask.config.material.Homogenization()
mat.add_section('Homogenization','none',h)
info['homogenization'] = 1
# <crystallite> placeholder (same for all microstructures at the moment)
c = damask.config.material.Crystallite()
mat.add_section('Crystallite','tbd',c)
# <phase> placeholders
for i in range(np.max(phase)):
p = damask.config.material.Phase()
mat.add_section('phase','phase{}-tbd'.format(i+1),p)
config_header = ['<texture>']
for i in range(np.nanmax(microstructure)):
config_header += ['[{}{}]'.format(label,i+1),
'(gauss)\tphi1 {:.2f}\tPhi {:.2f}\tphi2 {:.2f}'.format(*rot[i].asEulers(degrees = True)),
]
config_header += ['<microstructure>']
for i in range(np.nanmax(microstructure)):
config_header += ['[{}{}]'.format(label,i+1),
'crystallite 1',
'(constituent)\tphase {}\ttexture {}\tfraction 1.0'.format(phase[i],i+1),
]
# <texture>
for i,o in enumerate(texture):
t = damask.config.material.Texture()
t.add_component('gauss',{'eulers':o.asEulers(degrees=True)})
mat.add_section(part='texture', section='{}{}'.format(label,i+1),initialData=t)
# <microstructure>
for i in range(N_microstructure):
m = damask.config.material.Microstructure()
mat.add_section('microstructure','{}{}'.format(label,i+1),m)
mat.add_microstructure('{}{}'.format(label,i+1),
{'phase': 'phase{}-tbd'.format(phase[i]),
'texture':'{}{}'.format(label,i+1),
'crystallite':'tbd',
'fraction':1
})
table.info_append([
scriptID + ' ' + ' '.join(sys.argv[1:]),
"grid\ta {}\tb {}\tc {}".format(*info['grid']),
"size\tx {}\ty {}\tz {}".format(*info['size']),
"origin\tx {}\ty {}\tz {}".format(*info['origin']),
"homogenization\t{}".format(info['homogenization']),
str(mat).split('\n')
])
table.head_write()
if options.average is None:
table.data = [1, 'to', format(N_microstructure)]
table.data_write()
else:
table.data = microstructure.reshape(info['grid'][1]*info['grid'][2],info['grid'][0])
table.data_writeArray()
table.close()
header = [scriptID + ' ' + ' '.join(sys.argv[1:])]\
+ config_header
geom = damask.Geom(microstructure,size,origin,
homogenization=options.homogenization,comments=header)
damask.util.croak(geom)
geom.to_file(os.path.splitext(name)[0]+'.geom')

107
processing/pre/geom_fromMinimalSurface.py
View File

@ -1,28 +1,33 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
import numpy as np
import os
import sys
from optparse import OptionParser
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
minimal_surfaces = ['primitive','gyroid','diamond']
surface = {
'primitive': lambda x,y,z: np.cos(x)+np.cos(y)+np.cos(z),
'gyroid': lambda x,y,z: np.sin(x)*np.cos(y)+np.sin(y)*np.cos(z)+np.cos(x)*np.sin(z),
'diamond': lambda x,y,z: np.cos(x-y)*np.cos(z)+np.sin(x+y)*np.sin(z),
}
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
minimal_surfaces = ['primitive','gyroid','diamond',]
surface = {
'primitive': lambda x,y,z: math.cos(x)+math.cos(y)+math.cos(z),
'gyroid': lambda x,y,z: math.sin(x)*math.cos(y)+math.sin(y)*math.cos(z)+math.cos(x)*math.sin(z),
'diamond': lambda x,y,z: math.cos(x-y)*math.cos(z)+math.sin(x+y)*math.sin(z),
}
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [option(s)] [geomfile]', description = """
Generate a geometry file of a bicontinuous structure of given type.
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [geomfile]', description = """
Generate a bicontinuous structure of given type.
""", version = scriptID)
@ -55,6 +60,7 @@ parser.add_option('--m',
dest = 'microstructure',
type = 'int', nargs = 2, metavar = 'int int',
help = 'two microstructure indices to be used [%default]')
parser.set_defaults(type = minimal_surfaces[0],
threshold = 0.0,
periods = 1,
@ -64,67 +70,26 @@ parser.set_defaults(type = minimal_surfaces[0],
microstructure = (1,2),
)
(options,filenames) = parser.parse_args()
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try:
table = damask.ASCIItable(outname = name,
buffered = False, labeled = False)
except: continue
damask.util.report(scriptName,name)
(options,filename) = parser.parse_args()
# ------------------------------------------ make grid -------------------------------------
name = None if filename == [] else filename[0]
damask.util.report(scriptName,name)
info = {
'grid': np.array(options.grid),
'size': np.array(options.size),
'origin': np.zeros(3,'d'),
'microstructures': max(options.microstructure),
'homogenization': options.homogenization
}
x,y,z = np.meshgrid(options.periods*2.0*np.pi*(np.arange(options.grid[0])+0.5)/options.grid[0],
options.periods*2.0*np.pi*(np.arange(options.grid[1])+0.5)/options.grid[1],
options.periods*2.0*np.pi*(np.arange(options.grid[2])+0.5)/options.grid[2],
indexing='xy',sparse=True)
#--- report ---------------------------------------------------------------------------------------
microstructure = np.where(options.threshold < surface[options.type](x,y,z),
options.microstructure[1],options.microstructure[0])
damask.util.report_geom(info)
geom=damask.Geom(microstructure,options.size,
homogenization=options.homogenization,
comments=[scriptID + ' ' + ' '.join(sys.argv[1:])])
damask.util.croak(geom)
errors = []
if np.any(info['grid'] < 1): errors.append('invalid grid a b c.')
if np.any(info['size'] <= 0.0): errors.append('invalid size x y z.')
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
#--- write header ---------------------------------------------------------------------------------
table.labels_clear()
table.info_clear()
table.info_append([
scriptID + ' ' + ' '.join(sys.argv[1:]),
"grid\ta {grid[0]}\tb {grid[1]}\tc {grid[2]}".format(grid=info['grid']),
"size\tx {size[0]}\ty {size[1]}\tz {size[2]}".format(size=info['size']),
"origin\tx {origin[0]}\ty {origin[1]}\tz {origin[2]}".format(origin=info['origin']),
"homogenization\t{homog}".format(homog=info['homogenization']),
"microstructures\t{microstructures}".format(microstructures=info['microstructures']),
])
table.head_write()
#--- write data -----------------------------------------------------------------------------------
X = options.periods*2.0*math.pi*(np.arange(options.grid[0])+0.5)/options.grid[0]
Y = options.periods*2.0*math.pi*(np.arange(options.grid[1])+0.5)/options.grid[1]
Z = options.periods*2.0*math.pi*(np.arange(options.grid[2])+0.5)/options.grid[2]
for z in range(options.grid[2]):
for y in range(options.grid[1]):
table.data_clear()
for x in range(options.grid[0]):
table.data_append(options.microstructure[options.threshold < surface[options.type](X[x],Y[y],Z[z])])
table.data_write()
table.close()
if name is None:
sys.stdout.write(str(geom.show()))
else:
geom.to_file(name)

199
processing/pre/geom_fromOsteonGeometry.py
View File

@ -1,46 +1,66 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
import numpy as np
import os
import sys
from optparse import OptionParser
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [option(s)] [geomfile]', description = """
Generate a geometry file of an osteon enclosing the Harvesian canal and separated by interstitial tissue.
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [geomfile]', description = """
Generate description of an osteon enclosing the Harvesian canal and separated by interstitial tissue.
The osteon phase is lamellar with a twisted plywood structure.
Its fiber orientation is oscillating by +/- amplitude within one period.
""", version = scriptID)
parser.add_option('-g', '--grid', dest='grid', type='int', nargs=2, metavar = 'int int',
parser.add_option('-g', '--grid',
dest='grid', type='int',
nargs=2, metavar = 'int int',
help='a,b grid of hexahedral box [%default]')
parser.add_option('-s', '--size', dest='size', type='float', nargs=2, metavar = 'float float',
parser.add_option('-s', '--size',
dest='size',
type='float', nargs=2, metavar = 'float float',
help='x,y size of hexahedral box [%default]')
parser.add_option('-c', '--canal', dest='canal', type='float', metavar = 'float',
parser.add_option('-c', '--canal',
dest='canal',
type='float', metavar = 'float',
help='Haversian canal radius [%default]')
parser.add_option('-o', '--osteon', dest='osteon', type='float', metavar = 'float',
parser.add_option('-o', '--osteon',
dest='osteon',
type='float', metavar = 'float',
help='horizontal osteon radius [%default]')
parser.add_option('-l', '--lamella', dest='period', type='float', metavar = 'float',
parser.add_option('-l', '--lamella',
dest='period',
type='float', metavar = 'float',
help='lamella width [%default]')
parser.add_option('-a', '--amplitude', dest='amplitude', type='float', metavar = 'float',
parser.add_option('-a', '--amplitude',
dest='amplitude',
type='float', metavar = 'float',
help='amplitude of twisted plywood wiggle in deg [%default]')
parser.add_option( '--aspect', dest='aspect', type='float', metavar = 'float',
parser.add_option( '--aspect',
dest='aspect',
type='float', metavar = 'float',
help='vertical/horizontal osteon aspect ratio [%default]')
parser.add_option('-w', '--omega', dest='omega', type='float', metavar = 'float',
parser.add_option('-w', '--omega',
dest='omega',
type='float', metavar = 'float',
help='rotation angle around normal of osteon [%default]')
parser.add_option('--homogenization', dest='homogenization', type='int', metavar = 'int',
parser.add_option( '--homogenization',
dest='homogenization',
type='int', metavar = 'int',
help='homogenization index to be used [%default]')
parser.add_option('--crystallite', dest='crystallite', type='int', metavar = 'int',
help='crystallite index to be used [%default]')
parser.set_defaults(canal = 25e-6,
osteon = 100e-6,
@ -50,107 +70,82 @@ parser.set_defaults(canal = 25e-6,
amplitude = 60,
size = (300e-6,300e-6),
grid = (512,512),
homogenization = 1,
crystallite = 1)
homogenization = 1)
(options,filename) = parser.parse_args()
if np.any(np.array(options.grid) < 2):
parser('invalid grid a b c.')
if np.any(np.array(options.size) <= 0.0):
parser('invalid size x y z.')
# --- open input files ----------------------------------------------------------------------------
name = None if filename == [] else filename[0]
damask.util.report(scriptName,name)
if filename == []: filename = [None]
omega = np.deg2rad(options.omega)
rotation = np.array([[ np.cos(omega),np.sin(omega),],
[-np.sin(omega),np.cos(omega),]])
table = damask.ASCIItable(outname = filename[0],
buffered = False, labeled=False)
grid = np.array(options.grid,'i')
size = np.array(options.size,'d')
damask.util.report(scriptName,filename[0])
options.omega *= math.pi/180.0 # rescale ro radians
rotation = np.array([[ math.cos(options.omega),math.sin(options.omega),],
[-math.sin(options.omega),math.cos(options.omega),]],'d')
box = np.dot(np.array([[options.canal,0.],[0.,options.aspect*options.canal]]).transpose(),rotation)
info = {
'grid': np.ones(3,'i'),
'size': np.ones(3,'d'),
'origin': np.zeros(3,'d'),
'microstructures': 3,
'homogenization': options.homogenization,
}
info['grid'][:2] = np.array(options.grid,'i')
info['size'][:2] = np.array(options.size,'d')
info['size'][2] = min(info['size'][0]/info['grid'][0],info['size'][1]/info['grid'][1])
info['origin'] = -info['size']/2.0
X0 = info['size'][0]/info['grid'][0]*\
(np.tile(np.arange(info['grid'][0]),(info['grid'][1],1)) - info['grid'][0]/2 + 0.5)
Y0 = info['size'][1]/info['grid'][1]*\
(np.tile(np.arange(info['grid'][1]),(info['grid'][0],1)).transpose() - info['grid'][1]/2 + 0.5)
X0,Y0 = np.meshgrid(size[0]/grid[0] * (np.arange(grid[0]) - grid[0]/2 + 0.5),
size[1]/grid[0] * (np.arange(grid[1]) - grid[1]/2 + 0.5), indexing='ij')
X = X0*rotation[0,0] + Y0*rotation[0,1] # rotate by omega
Y = X0*rotation[1,0] + Y0*rotation[1,1] # rotate by omega
radius = np.sqrt(X*X + Y*Y/options.aspect/options.aspect)
radius = np.sqrt(X*X + Y*Y/options.aspect**2.0)
alpha = np.degrees(np.arctan2(Y/options.aspect,X))
beta = options.amplitude*np.sin(2.0*math.pi*(radius-options.canal)/options.period)
beta = options.amplitude*np.sin(2.0*np.pi*(radius-options.canal)/options.period)
microstructure = np.where(radius < float(options.canal),1,0) + np.where(radius > float(options.osteon),2,0)
microstructure = np.where(radius < float(options.canal), 1,0) \
+ np.where(radius > float(options.osteon),2,0)
alphaOfGrain = np.zeros(info['grid'][0]*info['grid'][1],'d')
betaOfGrain = np.zeros(info['grid'][0]*info['grid'][1],'d')
for y in range(info['grid'][1]):
for x in range(info['grid'][0]):
if microstructure[y,x] == 0:
microstructure[y,x] = info['microstructures']
alphaOfGrain[info['microstructures']] = alpha[y,x]
betaOfGrain[ info['microstructures']] = beta[y,x]
info['microstructures'] += 1
# extend to 3D
size = np.append(size,np.min(size/grid))
grid = np.append(grid,1)
microstructure = microstructure.reshape(microstructure.shape+(1,))
#--- report ---------------------------------------------------------------------------------------
damask.util.report_geom(info,['grid','size','origin','homogenization','microstructures'])
Alpha = np.zeros(grid[0]*grid[1],'d')
Beta = np.zeros(grid[0]*grid[1],'d')
formatwidth = 1+int(math.floor(math.log10(info['microstructures']-1)))
header = [scriptID + ' ' + ' '.join(sys.argv[1:])]
header.append('<microstructure>')
header.append('[canal]')
header.append('crystallite %i'%options.crystallite)
header.append('(constituent)\tphase 1\ttexture 1\tfraction 1.0')
header.append('[interstitial]')
header.append('crystallite %i'%options.crystallite)
header.append('(constituent)\tphase 2\ttexture 2\tfraction 1.0')
for i in range(3,info['microstructures']):
header.append('[Grain%s]'%(str(i).zfill(formatwidth)))
header.append('crystallite %i'%options.crystallite)
header.append('(constituent)\tphase 3\ttexture %s\tfraction 1.0'%(str(i).rjust(formatwidth)))
i = 3
for y in range(grid[1]):
for x in range(grid[0]):
if microstructure[x,y] == 0:
microstructure[x,y] = i
Alpha[i] = alpha[x,y]
Beta [i] = beta [x,y]
i+=1
header.append('<texture>')
header.append('[canal]')
header.append('[interstitial]')
for i in range(3,info['microstructures']):
header.append('[Grain%s]'%(str(i).zfill(formatwidth)))
header.append('(gauss)\tphi1 %g\tPhi %g\tphi2 0\tscatter 0.0\tfraction 1.0'\
%(alphaOfGrain[i],betaOfGrain[i]))
header.append([
"grid\ta {grid[0]}\tb {grid[1]}\tc {grid[2]}".format(grid=info['grid']),
"size\tx {size[0]}\ty {size[1]}\tz {size[2]}".format(size=info['size']),
"origin\tx {origin[0]}\ty {origin[1]}\tz {origin[2]}".format(origin=info['origin']),
"homogenization\t{homog}".format(homog=info['homogenization']),
"microstructures\t{microstructures}".format(microstructures=info['microstructures'])])
table.info_append(header)
table.head_write()
# --- write microstructure information ------------------------------------------------------------
config_header = ['<texture>',
'[canal]',
'[interstitial]'
]
for i in range(3,np.max(microstructure)):
config_header += ['[Point{}]'.format(i-2),
'(gauss)\tphi1 {:.2f}\tPhi {:.2f}\tphi2 0'.format(Alpha[i],Beta[i])
]
table.data = microstructure.reshape(info['grid'][1]*info['grid'][2],info['grid'][0])
table.data_writeArray('%%%ii'%(formatwidth),delimiter=' ')
#--- output finalization --------------------------------------------------------------------------
table.close()
config_header = ['<microstructure>',
'[canal]',
'crystallite 1',
'(constituent)\tphase 1\ttexture 1\tfraction 1.0',
'[interstitial]',
'crystallite 1',
'(constituent)\tphase 2\ttexture 2\tfraction 1.0'
]
for i in range(3,np.max(microstructure)):
config_header += ['[Point{}]'.format(i-2),
'crystallite 1',
'(constituent)\tphase 3\ttexture {}\tfraction 1.0'.format(i)
]
header = [scriptID + ' ' + ' '.join(sys.argv[1:])]\
+ config_header
geom = damask.Geom(microstructure.reshape(grid),
size,-size/2,
homogenization=options.homogenization,comments=header)
damask.util.croak(geom)
if name is None:
sys.stdout.write(str(geom.show()))
else:
geom.to_file(name)

69
processing/pre/geom_fromScratch.py Executable file
View File

@ -0,0 +1,69 @@
#!/usr/bin/env python3
import os
import sys
from optparse import OptionParser
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [geomfile(s)]', description = """
Generate homogeneous geometry.
""", version = scriptID)
parser.add_option('-g','--grid',
dest = 'grid',
type = 'int', nargs = 3, metavar = ' '.join(['int']*3),
help = 'a,b,c grid of hexahedral box %default')
parser.add_option('-s', '--size',
dest = 'size',
type = 'float', nargs = 3, metavar = ' '.join(['float']*3),
help = 'x,y,z of geometry size')
parser.add_option('-o','--origin',
dest = 'origin',
type = 'float', nargs = 3, metavar = ' '.join(['float']*3),
help = 'x,y,z of geometry origin %default')
parser.add_option('--homogenization',
dest = 'homogenization',
type = 'int', metavar = 'int',
help = 'homogenization index [%default]')
parser.add_option('-f','--fill',
dest = 'fill',
type = 'float', metavar = 'int',
help = 'microstructure index [%default]')
parser.set_defaults(grid = (16,16,16),
origin = (0.,0.,0.),
homogenization = 1,
fill = 1,
)
(options, filename) = parser.parse_args()
name = None if filename == [] else filename[0]
damask.util.report(scriptName,name)
dtype = float if np.isnan(options.fill) or int(options.fill) != options.fill else int
geom = damask.Geom(microstructure=np.full(options.grid,options.fill,dtype=dtype),
size=options.size,
origin=options.origin,
homogenization=options.homogenization,
comments=scriptID + ' ' + ' '.join(sys.argv[1:]))
damask.util.croak(geom)
if name is None:
sys.stdout.write(str(geom.show()))
else:
geom.to_file(name)

178
processing/pre/geom_fromTable.py
View File

@ -1,22 +1,25 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
import numpy as np
import os
import sys
from optparse import OptionParser
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog option(s) [ASCIItable(s)]', description = """
Generate geometry description and material configuration from position, phase, and orientation (or microstructure) data.
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Converts ASCII table. Input can be microstructure or orientation (as quaternion). For the latter,
phase information can be given additionally.
""", version = scriptID)
@ -40,30 +43,26 @@ parser.add_option('--axes',
dest = 'axes',
type = 'string', nargs = 3, metavar = ' '.join(['string']*3),
help = 'orientation coordinate frame in terms of position coordinate frame [+x +y +z]')
parser.add_option('--homogenization',
dest = 'homogenization',
type = 'int', metavar = 'int',
help = 'homogenization index to be used [%default]')
parser.add_option('--crystallite',
dest = 'crystallite',
type = 'int', metavar = 'int',
help = 'crystallite index to be used [%default]')
parser.set_defaults(homogenization = 1,
crystallite = 1,
pos = 'pos',
)
(options,filenames) = parser.parse_args()
input = [ options.quaternion is not None,
input = [options.quaternion is not None,
options.microstructure is not None,
]
if np.sum(input) != 1:
parser.error('need either microstructure label or exactly one orientation input format.')
parser.error('need either microstructure or quaternion (and optionally phase) as input.')
if options.microstructure is not None and options.phase is not None:
parser.error('need either microstructure or phase (and mandatory quaternion) as input.')
if options.axes is not None and not set(options.axes).issubset(set(['x','+x','-x','y','+y','-y','z','+z','-z'])):
parser.error('invalid axes {} {} {}.'.format(*options.axes))
@ -71,23 +70,15 @@ if options.axes is not None and not set(options.axes).issubset(set(['x','+x','-x
(options.microstructure,1,'microstructure'),
][np.where(input)[0][0]] # select input label that was requested
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try:
table = damask.ASCIItable(name = name,
outname = os.path.splitext(name)[-2]+'.geom' if name else name,
buffered = False)
except: continue
damask.util.report(scriptName,name)
# ------------------------------------------ read head ---------------------------------------
table = damask.ASCIItable(name = name,readonly=True)
table.head_read() # read ASCII header info
# ------------------------------------------ sanity checks ---------------------------------------
# ------------------------------------------ sanity checks ---------------------------------------
coordDim = table.label_dimension(options.pos)
@ -98,135 +89,70 @@ for name in filenames:
errors.append('input "{}" needs to have dimension {}.'.format(label,dim))
if options.phase and table.label_dimension(options.phase) != 1:
errors.append('phase column "{}" is not scalar.'.format(options.phase))
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
table.data_readArray([options.pos] \
+ (label if isinstance(label, list) else [label]) \
+ ([options.phase] if options.phase else []))
if coordDim == 2:
table.data = np.insert(table.data,2,np.zeros(len(table.data)),axis=1) # add zero z coordinate for two-dimensional input
if options.phase is None:
table.data = np.column_stack((table.data,np.ones(len(table.data)))) # add single phase if no phase column given
# --------------- figure out size and grid ---------------------------------------------------------
grid,size = damask.util.coordGridAndSize(table.data[:,0:3])
coords = [np.unique(table.data[:,i]) for i in range(3)]
mincorner = np.array(list(map(min,coords)))
maxcorner = np.array(list(map(max,coords)))
grid = np.array(list(map(len,coords)),'i')
size = grid/np.maximum(np.ones(3,'d'), grid-1.0) * (maxcorner-mincorner) # size from edge to edge = dim * n/(n-1)
size = np.where(grid > 1, size, min(size[grid > 1]/grid[grid > 1])) # spacing for grid==1 set to smallest among other spacings
delta = size/np.maximum(np.ones(3,'d'), grid)
origin = mincorner - 0.5*delta # shift from cell center to corner
origin = mincorner - 0.5*size/grid # shift from cell center to corner
N = grid.prod()
if N != len(table.data):
errors.append('data count {} does not match grid {}.'.format(len(table.data),' x '.join(map(repr,grid))))
if np.any(np.abs(np.log10((coords[0][1:]-coords[0][:-1])/delta[0])) > 0.01) \
or np.any(np.abs(np.log10((coords[1][1:]-coords[1][:-1])/delta[1])) > 0.01) \
or np.any(np.abs(np.log10((coords[2][1:]-coords[2][:-1])/delta[2])) > 0.01):
errors.append('regular grid spacing {} violated.'.format(' x '.join(map(repr,delta))))
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
# ------------------------------------------ process data ------------------------------------------
colOri = table.label_index(label)+(3-coordDim) # column(s) of orientation data followed by 3 coordinates
indices = np.lexsort((table.data[:,0],table.data[:,1],table.data[:,2])) # indices of position when sorting x fast, z slow
microstructure = np.empty(grid,dtype = int) # initialize empty microstructure
i = 0
if inputtype == 'microstructure':
for z in range(grid[2]):
for y in range(grid[1]):
for x in range(grid[0]):
microstructure[x,y,z] = table.data[indices[i],3]
i+=1
grain = table.data[:,colOri]
nGrains = len(np.unique(grain))
config_header = []
elif inputtype == 'quaternion':
colPhase = -1 # column of phase data comes last
index = np.lexsort((table.data[:,0],table.data[:,1],table.data[:,2])) # index of position when sorting x fast, z slow
grain = -np.ones(N,dtype = 'int32') # initialize empty microstructure
orientations = [] # orientations
multiplicity = [] # orientation multiplicity (number of group members)
phases = [] # phase info
nGrains = 0 # counter for detected grains
existingGrains = np.arange(nGrains)
myPos = 0 # position (in list) of current grid point
unique,unique_inverse = np.unique(table.data[:,3:8],return_inverse=True,axis=0)
for z in range(grid[2]):
for y in range(grid[1]):
for x in range(grid[0]):
microstructure[x,y,z] = unique_inverse[indices[i]]+1
i+=1
config_header = ['<texture>']
for i,data in enumerate(unique):
ori = damask.Rotation(data[0:4])
config_header += ['[Grain{}]'.format(i+1),
'(gauss)\tphi1 {:.2f}\tPhi {:.2f}\tphi2 {:.2f}'.format(*ori.asEulers(degrees = True)),
]
if options.axes is not None: config_header += ['axes\t{} {} {}'.format(*options.axes)]
myData = table.data[index[myPos]] # read data for current grid point
myPhase = int(myData[colPhase])
o = damask.Rotation(myData[colOri:colOri+4])
grain[myPos] = nGrains # assign new grain to me ...
nGrains += 1 # ... and update counter
orientations.append(o) # store new orientation for future comparison
multiplicity.append(1) # having single occurrence so far
phases.append(myPhase) # store phase info for future reporting
existingGrains = np.arange(nGrains) # update list of existing grains
config_header += ['<microstructure>']
for i,data in enumerate(unique):
config_header += ['[Grain{}]'.format(i+1),
'crystallite 1',
'(constituent)\tphase {}\ttexture {}\tfraction 1.0'.format(int(data[4]),i+1),
]
myPos += 1
header = [scriptID + ' ' + ' '.join(sys.argv[1:])]\
+ config_header
geom = damask.Geom(microstructure,size,origin,
homogenization=options.homogenization,comments=header)
damask.util.croak(geom)
grain += 1 # offset from starting index 0 to 1
# --- generate header ----------------------------------------------------------------------------
info = {
'grid': grid,
'size': size,
'origin': origin,
'microstructures': nGrains,
'homogenization': options.homogenization,
}
damask.util.report_geom(info)
# --- write header ---------------------------------------------------------------------------------
formatwidth = 1+int(math.log10(info['microstructures']))
if inputtype == 'microstructure':
config_header = []
if name is None:
sys.stdout.write(str(geom.show()))
else:
config_header = ['<microstructure>']
for i,phase in enumerate(phases):
config_header += ['[Grain%s]'%(str(i+1).zfill(formatwidth)),
'crystallite %i'%options.crystallite,
'(constituent)\tphase %i\ttexture %s\tfraction 1.0'%(phase,str(i+1).rjust(formatwidth)),
]
config_header += ['<texture>']
for i,orientation in enumerate(orientations):
config_header += ['[Grain%s]'%(str(i+1).zfill(formatwidth)),
'axes\t%s %s %s'%tuple(options.axes) if options.axes is not None else '',
'(gauss)\tphi1 %g\tPhi %g\tphi2 %g\tscatter 0.0\tfraction 1.0'%tuple(orientation.asEulers(degrees = True)),
]
table.labels_clear()
table.info_clear()
table.info_append([scriptID + ' ' + ' '.join(sys.argv[1:])])
table.head_putGeom(info)
table.info_append(config_header)
table.head_write()
# --- write microstructure information ------------------------------------------------------------
table.data = grain.reshape(info['grid'][1]*info['grid'][2],info['grid'][0])
table.data_writeArray('%{}i'.format(formatwidth),delimiter=' ')
#--- output finalization --------------------------------------------------------------------------
table.close()
geom.to_file(os.path.splitext(name)[0]+'.geom')

252
processing/pre/geom_fromVoronoiTessellation.py
View File

@ -1,102 +1,88 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
import numpy as np
import os
import sys
import multiprocessing
from optparse import OptionParser,OptionGroup
from scipy import spatial
import numpy as np
from scipy import spatial
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
def meshgrid2(*arrs):
"""Code inspired by http://stackoverflow.com/questions/1827489/numpy-meshgrid-in-3d"""
arrs = tuple(reversed(arrs))
lens = np.array(list(map(len, arrs)))
dim = len(arrs)
ans = []
for i, arr in enumerate(arrs):
slc = np.ones(dim,'i')
slc[i] = lens[i]
arr2 = np.asarray(arr).reshape(slc)
for j, sz in enumerate(lens):
if j != i:
arr2 = arr2.repeat(sz, axis=j)
ans.insert(0,arr2)
return tuple(ans)
def laguerreTessellation(undeformed, coords, weights, grains, periodic = True, cpus = 2):
def findClosestSeed(fargs):
def findClosestSeed(fargs):
point, seeds, myWeights = fargs
tmp = np.repeat(point.reshape(3,1), len(seeds), axis=1).T
dist = np.sum((tmp - seeds)**2,axis=1) -myWeights
return np.argmin(dist) # seed point closest to point
copies = \
np.array([
[ -1,-1,-1 ],
[ 0,-1,-1 ],
[ 1,-1,-1 ],
[ -1, 0,-1 ],
[ 0, 0,-1 ],
[ 1, 0,-1 ],
[ -1, 1,-1 ],
[ 0, 1,-1 ],
[ 1, 1,-1 ],
[ -1,-1, 0 ],
[ 0,-1, 0 ],
[ 1,-1, 0 ],
[ -1, 0, 0 ],
[ 0, 0, 0 ],
[ 1, 0, 0 ],
[ -1, 1, 0 ],
[ 0, 1, 0 ],
[ 1, 1, 0 ],
[ -1,-1, 1 ],
[ 0,-1, 1 ],
[ 1,-1, 1 ],
[ -1, 0, 1 ],
[ 0, 0, 1 ],
[ 1, 0, 1 ],
[ -1, 1, 1 ],
[ 0, 1, 1 ],
[ 1, 1, 1 ],
]).astype(float)*info['size'] if periodic else \
np.array([
[ 0, 0, 0 ],
]).astype(float)
def laguerreTessellation(undeformed, coords, weights, grains, periodic = True, cpus = 2):
repeatweights = np.tile(weights,len(copies)).flatten(order='F') # Laguerre weights (1,2,3,1,2,3,...,1,2,3)
for i,vec in enumerate(copies): # periodic copies of seed points ...
try: seeds = np.append(seeds, coords+vec, axis=0) # ... (1+a,2+a,3+a,...,1+z,2+z,3+z)
except NameError: seeds = coords+vec
copies = \
np.array([
[ -1,-1,-1 ],
[ 0,-1,-1 ],
[ 1,-1,-1 ],
[ -1, 0,-1 ],
[ 0, 0,-1 ],
[ 1, 0,-1 ],
[ -1, 1,-1 ],
[ 0, 1,-1 ],
[ 1, 1,-1 ],
[ -1,-1, 0 ],
[ 0,-1, 0 ],
[ 1,-1, 0 ],
[ -1, 0, 0 ],
[ 0, 0, 0 ],
[ 1, 0, 0 ],
[ -1, 1, 0 ],
[ 0, 1, 0 ],
[ 1, 1, 0 ],
[ -1,-1, 1 ],
[ 0,-1, 1 ],
[ 1,-1, 1 ],
[ -1, 0, 1 ],
[ 0, 0, 1 ],
[ 1, 0, 1 ],
[ -1, 1, 1 ],
[ 0, 1, 1 ],
[ 1, 1, 1 ],
]).astype(float)*info['size'] if periodic else \
np.array([
[ 0, 0, 0 ],
]).astype(float)
if (repeatweights == 0.0).all(): # standard Voronoi (no weights, KD tree)
myKDTree = spatial.cKDTree(seeds)
devNull,closestSeeds = myKDTree.query(undeformed)
else:
damask.util.croak('...using {} cpu{}'.format(options.cpus, 's' if options.cpus > 1 else ''))
arguments = [[arg,seeds,repeatweights] for arg in list(undeformed)]
repeatweights = np.tile(weights,len(copies)).flatten(order='F') # Laguerre weights (1,2,3,1,2,3,...,1,2,3)
for i,vec in enumerate(copies): # periodic copies of seed points ...
try: seeds = np.append(seeds, coords+vec, axis=0) # ... (1+a,2+a,3+a,...,1+z,2+z,3+z)
except NameError: seeds = coords+vec
if (repeatweights == 0.0).all(): # standard Voronoi (no weights, KD tree)
myKDTree = spatial.cKDTree(seeds)
devNull,closestSeeds = myKDTree.query(undeformed)
if cpus > 1: # use multithreading
pool = multiprocessing.Pool(processes = cpus) # initialize workers
result = pool.map_async(findClosestSeed, arguments) # evaluate function in parallel
pool.close()
pool.join()
closestSeeds = np.array(result.get()).flatten()
else:
damask.util.croak('...using {} cpu{}'.format(options.cpus, 's' if options.cpus > 1 else ''))
arguments = [[arg,seeds,repeatweights] for arg in list(undeformed)]
if cpus > 1: # use multithreading
pool = multiprocessing.Pool(processes = cpus) # initialize workers
result = pool.map_async(findClosestSeed, arguments) # evaluate function in parallel
pool.close()
pool.join()
closestSeeds = np.array(result.get()).flatten()
else:
closestSeeds = np.zeros(len(arguments),dtype='i')
for i,arg in enumerate(arguments):
closestSeeds[i] = findClosestSeed(arg)
closestSeeds = np.zeros(len(arguments),dtype='i')
for i,arg in enumerate(arguments):
closestSeeds[i] = findClosestSeed(arg)
# closestSeed is modulo number of original seed points (i.e. excluding periodic copies)
return grains[closestSeeds%coords.shape[0]]
return grains[closestSeeds%coords.shape[0]]
# --------------------------------------------------------------------
# MAIN
@ -189,10 +175,6 @@ group.add_option('--homogenization',
dest = 'homogenization',
type = 'int', metavar = 'int',
help = 'homogenization index to be used [%default]')
group.add_option('--crystallite',
dest = 'crystallite',
type = 'int', metavar = 'int',
help = 'crystallite index to be used [%default]')
group.add_option('--phase',
dest = 'phase',
type = 'int', metavar = 'int',
@ -205,7 +187,6 @@ parser.set_defaults(pos = 'pos',
microstructure = 'microstructure',
eulers = 'euler',
homogenization = 1,
crystallite = 1,
phase = 1,
cpus = 2,
laguerre = False,
@ -213,46 +194,41 @@ parser.set_defaults(pos = 'pos',
normalized = True,
config = True,
)
(options,filenames) = parser.parse_args()
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try: table = damask.ASCIItable(name = name,
outname = os.path.splitext(name)[0]+'.geom' if name else name,
buffered = False)
except: continue
damask.util.report(scriptName,name)
table = damask.ASCIItable(name = name, readonly = True)
# --- read header ----------------------------------------------------------------------------
table.head_read()
info,extra_header = table.head_getGeom()
if options.grid is not None: info['grid'] = options.grid
if options.size is not None: info['size'] = options.size
if options.origin is not None: info['origin'] = options.origin
# ------------------------------------------ sanity checks ---------------------------------------
# ------------------------------------------ sanity checks ---------------------------------------
remarks = []
errors = []
labels = []
hasGrains = table.label_dimension(options.microstructure) == 1
hasEulers = table.label_dimension(options.eulers) == 3
hasWeights = table.label_dimension(options.weight) == 1 and options.laguerre
if np.any(np.array(info['grid']) < 1): errors.append('invalid grid a b c.')
if np.any(np.array(info['size']) <= 0.0) \
and np.all(np.array(info['grid']) < 1): errors.append('invalid size x y z.')
else:
for i in range(3):
if info['size'][i] <= 0.0: # any invalid size?
info['size'][i] = float(info['grid'][i])/max(info['grid']) # normalize to grid
remarks.append('rescaling size {} to {}...'.format(['x','y','z'][i],info['size'][i]))
for i in range(3):
if info['size'][i] <= 0.0: # any invalid size?
info['size'][i] = float(info['grid'][i])/max(info['grid']) # normalize to grid
remarks.append('rescaling size {} to {}...'.format(['x','y','z'][i],info['size'][i]))
if table.label_dimension(options.pos) != 3:
errors.append('seed positions "{}" have dimension {}.'.format(options.pos,
@ -274,14 +250,14 @@ for name in filenames:
table.close(dismiss=True)
continue
# ------------------------------------------ read seeds ---------------------------------------
# ------------------------------------------ read seeds ---------------------------------------
table.data_readArray(labels)
coords = table.data[:,table.label_indexrange(options.pos)] * info['size'] if options.normalized \
else table.data[:,table.label_indexrange(options.pos)] - info['origin']
eulers = table.data[:,table.label_indexrange(options.eulers)] if hasEulers \
else np.zeros(3*len(coords))
grains = table.data[:,table.label_indexrange(options.microstructure)].astype('i') if hasGrains \
grains = table.data[:,table.label_indexrange(options.microstructure)].astype(int) if hasGrains \
else 1+np.arange(len(coords))
weights = table.data[:,table.label_indexrange(options.weight)] if hasWeights \
else np.zeros(len(coords))
@ -293,62 +269,40 @@ for name in filenames:
x = (np.arange(info['grid'][0])+0.5)*info['size'][0]/info['grid'][0]
y = (np.arange(info['grid'][1])+0.5)*info['size'][1]/info['grid'][1]
z = (np.arange(info['grid'][2])+0.5)*info['size'][2]/info['grid'][2]
X,Y,Z = np.meshgrid(x, y, z,indexing='ij')
grid = np.stack((X,Y,Z),axis=-1).reshape((np.prod(info['grid']),3),order='F')
damask.util.croak('tessellating...')
grid = np.vstack(meshgrid2(x, y, z)).reshape(3,-1).T
indices = laguerreTessellation(grid, coords, weights, grains, options.periodic, options.cpus)
# --- write header ------------------------------------------------------------------------
usedGrainIDs = np.intersect1d(grainIDs,indices)
info['microstructures'] = len(usedGrainIDs)
if info['homogenization'] == 0: info['homogenization'] = options.homogenization
damask.util.report_geom(info,['grid','size','origin','homogenization',])
damask.util.croak(['microstructures: {}{}'.format(info['microstructures'],
(' out of {}'.format(NgrainIDs) if NgrainIDs != info['microstructures'] else '')),
])
config_header = []
formatwidth = 1+int(math.log10(NgrainIDs))
if options.config:
config_header += ['<microstructure>']
for i,ID in enumerate(grainIDs):
config_header += ['[Grain{}]'.format(str(ID).zfill(formatwidth)),
'crystallite {}'.format(options.crystallite),
'(constituent)\tphase {}\ttexture {}\tfraction 1.0'.format(options.phase,str(ID).rjust(formatwidth)),
]
if hasEulers:
config_header += ['<texture>']
theAxes = [] if options.axes is None else ['axes\t{} {} {}'.format(*options.axes)]
for ID in grainIDs:
eulerID = np.nonzero(grains == ID)[0][0] # find first occurrence of this grain id
config_header += ['[Grain{}]'.format(str(ID).zfill(formatwidth)),
'(gauss)\tphi1 {:g}\tPhi {:g}\tphi2 {:g}\tscatter 0.0\tfraction 1.0'.format(*eulers[eulerID])
] + theAxes
config_header += ['[Grain{}]'.format(ID),
'(gauss)\tphi1 {:.2f}\tPhi {:.2f}\tphi2 {:.2f}'.format(*eulers[eulerID])
]
if options.axes is not None: config_header += ['axes\t{} {} {}'.format(*options.axes)]
config_header += ['<microstructure>']
for ID in grainIDs:
config_header += ['[Grain{}]'.format(ID),
'crystallite 1',
'(constituent)\tphase {}\ttexture {}\tfraction 1.0'.format(options.phase,ID)
]
config_header += ['<!skip>']
table.labels_clear()
table.info_clear()
table.info_append([
scriptID + ' ' + ' '.join(sys.argv[1:]),
"grid\ta {}\tb {}\tc {}".format(*info['grid']),
"size\tx {}\ty {}\tz {}".format(*info['size']),
"origin\tx {}\ty {}\tz {}".format(*info['origin']),
"homogenization\t{}".format(info['homogenization']),
"microstructures\t{}".format(info['microstructures']),
config_header,
])
table.head_write()
# --- write microstructure information ------------------------------------------------------------
table.data = indices.reshape(info['grid'][1]*info['grid'][2],info['grid'][0])
table.data_writeArray('%%%ii'%(formatwidth),delimiter=' ')
#--- output finalization --------------------------------------------------------------------------
header = [scriptID + ' ' + ' '.join(sys.argv[1:])]\
+ config_header
geom = damask.Geom(indices.reshape(info['grid'],order='F'),info['size'],info['origin'],
homogenization=options.homogenization,comments=header)
damask.util.croak(geom)
table.close()
if name is None:
sys.stdout.write(str(geom.show()))
else:
geom.to_file(os.path.splitext(name)[0]+'.geom')

118
processing/pre/geom_grainGrowth.py
View File

@ -1,21 +1,30 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
import numpy as np
import os
import sys
from io import StringIO
from optparse import OptionParser
import numpy as np
from scipy import ndimage
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
getInterfaceEnergy = lambda A,B: np.float32((A*B != 0)*(A != B)*1.0) # 1.0 if A & B are distinct & nonzero, 0.0 otherwise
struc = ndimage.generate_binary_structure(3,1) # 3D von Neumann neighborhood
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [option(s)] [geomfile(s)]', description = """
Smoothens out interface roughness by simulated curvature flow.
parser = OptionParser(option_class=damask.extendableOption, usage='%prog option(s) [geomfile(s)]', description = """
Smoothen interface roughness by simulated curvature flow.
This is achieved by the diffusion of each initially sharply bounded grain volume within the periodic domain
up to a given distance 'd' voxels.
The final geometry is assembled by selecting at each voxel that grain index for which the concentration remains largest.
@ -33,69 +42,45 @@ parser.add_option('-N', '--iterations',
parser.add_option('-i', '--immutable',
action = 'extend', dest = 'immutable', metavar = '<int LIST>',
help = 'list of immutable microstructure indices')
parser.add_option('-r', '--renumber',
dest = 'renumber', action='store_true',
help = 'output consecutive microstructure indices')
parser.add_option('--ndimage',
dest = 'ndimage', action='store_true',
help = 'use ndimage.gaussian_filter in lieu of explicit FFT')
parser.set_defaults(d = 1,
N = 1,
immutable = [],
renumber = False,
ndimage = False,
immutable = [],
ndimage = False,
)
(options, filenames) = parser.parse_args()
options.immutable = list(map(int,options.immutable))
getInterfaceEnergy = lambda A,B: np.float32((A*B != 0)*(A != B)*1.0) # 1.0 if A & B are distinct & nonzero, 0.0 otherwise
struc = ndimage.generate_binary_structure(3,1) # 3D von Neumann neighborhood
# --- loop over input files -----------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try: table = damask.ASCIItable(name = name,
buffered = False,
labeled = False)
except: continue
damask.util.report(scriptName,name)
# --- interpret header ----------------------------------------------------------------------------
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
table.head_read()
info,extra_header = table.head_getGeom()
damask.util.report_geom(info)
errors = []
if np.any(info['grid'] < 1): errors.append('invalid grid a b c.')
if np.any(info['size'] <= 0.0): errors.append('invalid size x y z.')
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
# --- read data -----------------------------------------------------------------------------------
microstructure = np.tile(table.microstructure_read(info['grid']).reshape(info['grid'],order='F'),
np.where(info['grid'] == 1, 2,1)) # make one copy along dimensions with grid == 1
grid_original = geom.get_grid()
damask.util.croak(geom)
microstructure = np.tile(geom.microstructure,np.where(grid_original == 1, 2,1)) # make one copy along dimensions with grid == 1
grid = np.array(microstructure.shape)
# --- initialize support data ---------------------------------------------------------------------
# store a copy the initial microstructure to find locations of immutable indices
microstructure_original = np.copy(microstructure)
microstructure_original = np.copy(microstructure)
if not options.ndimage:
X,Y,Z = np.mgrid[0:grid[0],0:grid[1],0:grid[2]]
# Calculates gaussian weights for simulating 3d diffusion
gauss = np.exp(-(X*X + Y*Y + Z*Z)/(2.0*options.d*options.d),dtype=np.float32) \
/np.power(2.0*np.pi*options.d*options.d,(3.0 - np.count_nonzero(info['grid'] == 1))/2.,dtype=np.float32)
/np.power(2.0*np.pi*options.d*options.d,(3.0 - np.count_nonzero(grid_original == 1))/2.,dtype=np.float32)
gauss[:,:,:grid[2]//2:-1] = gauss[:,:,1:(grid[2]+1)//2] # trying to cope with uneven (odd) grid size
gauss[:,:grid[1]//2:-1,:] = gauss[:,1:(grid[1]+1)//2,:]
gauss[:grid[0]//2:-1,:,:] = gauss[1:(grid[0]+1)//2,:,:]
@ -118,7 +103,7 @@ for name in filenames:
grid[2]//2:-grid[2]//2]
# transform bulk volume (i.e. where interfacial energy remained zero), store index of closest boundary voxel
index = ndimage.morphology.distance_transform_edt(periodic_interfaceEnergy == 0.,
index = ndimage.morphology.distance_transform_edt(periodic_interfaceEnergy == 0.,
return_distances = False,
return_indices = True)
@ -156,7 +141,7 @@ for name in filenames:
# transform voxels close to interface region
index = ndimage.morphology.distance_transform_edt(periodic_diffusedEnergy >= 0.95*np.amax(periodic_diffusedEnergy),
return_distances = False,
return_indices = True) # want index of closest bulk grain
return_indices = True) # want index of closest bulk grain
periodic_microstructure = np.tile(microstructure,(3,3,3))[grid[0]//2:-grid[0]//2,
grid[1]//2:-grid[1]//2,
@ -184,49 +169,10 @@ for name in filenames:
# undo any changes involving immutable microstructures
microstructure = np.where(immutable, microstructure_original,microstructure)
# --- renumber to sequence 1...Ngrains if requested -----------------------------------------------
# http://stackoverflow.com/questions/10741346/np-frequency-counts-for-unique-values-in-an-array
damask.util.croak(geom.update(microstructure[0:grid_original[0],0:grid_original[1],0:grid_original[2]]))
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
if options.renumber:
newID = 0
for microstructureID,count in enumerate(np.bincount(microstructure.flatten())):
if count != 0:
newID += 1
microstructure = np.where(microstructure == microstructureID, newID, microstructure)
newInfo = {'microstructures': len(np.unique(microstructure)),}
# --- report --------------------------------------------------------------------------------------
remarks = []
if newInfo['microstructures'] != info['microstructures']:
remarks.append('--> microstructures: {}'.format(newInfo['microstructures']))
if remarks != []: damask.util.croak(remarks)
# --- write header --------------------------------------------------------------------------------
table.labels_clear()
table.info_clear()
table.info_append(extra_header+[
scriptID + ' ' + ' '.join(sys.argv[1:]),
"grid\ta {grid[0]}\tb {grid[1]}\tc {grid[2]}".format(grid=info['grid']),
"size\tx {size[0]}\ty {size[1]}\tz {size[2]}".format(size=info['size']),
"origin\tx {origin[0]}\ty {origin[1]}\tz {origin[2]}".format(origin=info['origin']),
"homogenization\t{homog}".format(homog=info['homogenization']),
"microstructures\t{microstructures}".format(microstructures=newInfo['microstructures']),
])
table.head_write()
# --- write microstructure information ------------------------------------------------------------
formatwidth = int(math.floor(math.log10(np.nanmax(microstructure))+1))
table.data = microstructure[::1 if info['grid'][0]>1 else 2,
::1 if info['grid'][1]>1 else 2,
::1 if info['grid'][2]>1 else 2,].\
reshape((info['grid'][0],info['grid'][1]*info['grid'][2]),order='F').transpose()
table.data_writeArray('%{}i'.format(formatwidth),delimiter = ' ')
# --- output finalization --------------------------------------------------------------------------
table.close()
if name is None:
sys.stdout.write(str(geom.show()))
else:
geom.to_file(name)

108
processing/pre/geom_mirror.py
View File

@ -1,120 +1,72 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
import numpy as np
import damask
import os
import sys
from io import StringIO
from optparse import OptionParser
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
validDirections = ['x','y','z']
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [geomfile(s)]', description = """
Mirrors spectral geometry description along given directions.
Mirror along given directions.
""", version=scriptID)
validDirections = ['x','y','z']
parser.add_option('-d','--direction',
dest = 'directions',
action = 'extend', metavar = '<string LIST>',
help = "directions in which to mirror {'x','y','z'}")
parser.add_option('--float',
dest = 'float',
help = "directions in which to mirror {{{}}}".format(','.join(validDirections)))
parser.add_option( '--reflect',
dest = 'reflect',
action = 'store_true',
help = 'use float input')
help = 'reflect (include) outermost layers')
parser.set_defaults(float = False,
)
parser.set_defaults(reflect = False)
(options, filenames) = parser.parse_args()
if options.directions is None:
parser.error('no direction given.')
if not set(options.directions).issubset(validDirections):
invalidDirections = [str(e) for e in set(options.directions).difference(validDirections)]
parser.error('invalid directions {}. '.format(*invalidDirections))
datatype = 'f' if options.float else 'i'
limits = [None,None] if options.reflect else [-2,0]
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try:
table = damask.ASCIItable(name = name,
buffered = False,
labeled = False)
except: continue
damask.util.report(scriptName,name)
# --- interpret header ----------------------------------------------------------------------------
table.head_read()
info,extra_header = table.head_getGeom()
damask.util.report_geom(info)
errors = []
if np.any(info['grid'] < 1): errors.append('invalid grid a b c.')
if np.any(info['size'] <= 0.0): errors.append('invalid size x y z.')
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
# --- read data ------------------------------------------------------------------------------------
microstructure = table.microstructure_read(info['grid'],datatype).reshape(info['grid'],order='F') # read microstructure
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
microstructure = geom.get_microstructure()
if 'z' in options.directions:
microstructure = np.concatenate([microstructure,microstructure[:,:,::-1]],2)
microstructure = np.concatenate([microstructure,microstructure[:,:,limits[0]:limits[1]:-1]],2)
if 'y' in options.directions:
microstructure = np.concatenate([microstructure,microstructure[:,::-1,:]],1)
microstructure = np.concatenate([microstructure,microstructure[:,limits[0]:limits[1]:-1,:]],1)
if 'x' in options.directions:
microstructure = np.concatenate([microstructure,microstructure[::-1,:,:]],0)
microstructure = np.concatenate([microstructure,microstructure[limits[0]:limits[1]:-1,:,:]],0)
# --- do work ------------------------------------------------------------------------------------
damask.util.croak(geom.update(microstructure,rescale=True))
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
newInfo = {
'size': microstructure.shape*info['size']/info['grid'],
'grid': microstructure.shape,
}
# --- report ---------------------------------------------------------------------------------------
remarks = []
if (any(newInfo['grid'] != info['grid'])):
remarks.append('--> grid a b c: %s'%(' x '.join(map(str,newInfo['grid']))))
if (any(newInfo['size'] != info['size'])):
remarks.append('--> size x y z: %s'%(' x '.join(map(str,newInfo['size']))))
if remarks != []: damask.util.croak(remarks)
# --- write header ---------------------------------------------------------------------------------
table.labels_clear()
table.info_clear()
table.info_append(extra_header+[
scriptID + ' ' + ' '.join(sys.argv[1:]),
"grid\ta {grid[0]}\tb {grid[1]}\tc {grid[2]}".format(grid=newInfo['grid']),
"size\tx {size[0]}\ty {size[1]}\tz {size[2]}".format(size=newInfo['size']),
"origin\tx {origin[0]}\ty {origin[1]}\tz {origin[2]}".format(origin=info['origin']),
"homogenization\t{homog}".format(homog=info['homogenization']),
"microstructures\t{microstructures}".format(microstructures=info['microstructures']),
])
table.head_write()
# --- write microstructure information ------------------------------------------------------------
formatwidth = int(math.floor(math.log10(np.nanmax(microstructure))+1))
table.data = microstructure.reshape((newInfo['grid'][0],np.prod(newInfo['grid'][1:])),order='F').transpose()
table.data_writeArray('%{}i'.format(formatwidth),delimiter = ' ')
# --- output finalization --------------------------------------------------------------------------
table.close() # close ASCII table
if name is None:
sys.stdout.write(str(geom.show()))
else:
geom.to_file(name)

120
processing/pre/geom_pack.py
View File

@ -1,112 +1,74 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys
import numpy as np
import os
import sys
from io import StringIO
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [geomfile(s)]', description = """
compress geometry files with ranges "a to b" and/or multiples "n of x".
Pack ranges to "a to b" and/or multiples to "n of x".
""", version = scriptID)
(options, filenames) = parser.parse_args()
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try:
table = damask.ASCIItable(name = name,
buffered = False, labeled = False)
except: continue
damask.util.report(scriptName,name)
# --- interpret header ----------------------------------------------------------------------------
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
table.head_read()
info,extra_header = table.head_getGeom()
damask.util.report_geom(info)
errors = []
if np.any(info['grid'] < 1): errors.append('invalid grid a b c.')
if np.any(info['size'] <= 0.0): errors.append('invalid size x y z.')
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
damask.util.croak(geom)
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
# --- write header ---------------------------------------------------------------------------------
table.labels_clear()
table.info_clear()
table.info_append(extra_header+[
scriptID + ' ' + ' '.join(sys.argv[1:]),
"grid\ta {grid[0]}\tb {grid[1]}\tc {grid[2]}".format(grid=info['grid']),
"size\tx {size[0]}\ty {size[1]}\tz {size[2]}".format(size=info['size']),
"origin\tx {origin[0]}\ty {origin[1]}\tz {origin[2]}".format(origin=info['origin']),
"homogenization\t{homog}".format(homog=info['homogenization']),
"microstructures\t{microstructures}".format(microstructures=info['microstructures']),
])
table.head_write()
# --- write packed microstructure information -----------------------------------------------------
compressType = ''
compressType = None
former = start = -1
reps = 0
outputAlive = True
while outputAlive and table.data_read(): # read next data line of ASCII table
items = table.data
if len(items) > 2:
if items[1].lower() == 'of': items = [int(items[2])]*int(items[0])
elif items[1].lower() == 'to': items = range(int(items[0]),1+int(items[2]))
else: items = map(int,items)
else: items = map(int,items)
if name is None:
f = sys.stdout
else:
f= open(name,'w')
for current in items:
if abs(current - former) == 1 and (start - current) == reps*(former - current):
compressType = 'to'
reps += 1
elif current == former and start == former:
compressType = 'of'
reps += 1
else:
if compressType == '':
table.data = []
elif compressType == '.':
table.data = [former]
elif compressType == 'to':
table.data = [start,'to',former]
elif compressType == 'of':
table.data = [reps,'of',former]
for current in geom.microstructure.flatten('F'):
if abs(current - former) == 1 and (start - current) == reps*(former - current):
compressType = 'to'
reps += 1
elif current == former and start == former:
compressType = 'of'
reps += 1
else:
if compressType is None:
f.write('\n'.join(geom.get_header())+'\n')
elif compressType == '.':
f.write('{}\n'.format(former))
elif compressType == 'to':
f.write('{} to {}\n'.format(start,former))
elif compressType == 'of':
f.write('{} of {}\n'.format(reps,former))
outputAlive = table.data_write(delimiter = ' ') # output processed line
compressType = '.'
start = current
reps = 1
compressType = '.'
start = current
reps = 1
former = current
former = current
table.data = {
'.' : [former],
'to': [start,'to',former],
'of': [reps,'of',former],
}[compressType]
outputAlive = table.data_write(delimiter = ' ') # output processed line
# --- output finalization --------------------------------------------------------------------------
table.close() # close ASCII table
if compressType == '.':
f.write('{}\n'.format(former))
elif compressType == 'to':
f.write('{} to {}\n'.format(start,former))
elif compressType == 'of':
f.write('{} of {}\n'.format(reps,former))

92
processing/pre/geom_renumber.py
View File

@ -1,96 +1,46 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
import numpy as np
import damask
import os
import sys
from io import StringIO
from optparse import OptionParser
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [file[s]]', description = """
renumber sorted microstructure indices to 1,...,N.
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [geomfile(s)]', description = """
Renumber sorted microstructure indices to 1,...,N.
""", version=scriptID)
(options, filenames) = parser.parse_args()
# --- loop over input files ----------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try: table = damask.ASCIItable(name = name,
buffered = False,
labeled = False)
except: continue
damask.util.report(scriptName,name)
# --- interpret header ---------------------------------------------------------------------------
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
table.head_read()
info,extra_header = table.head_getGeom()
damask.util.report_geom(info)
renumbered = np.empty(geom.get_grid(),dtype=geom.microstructure.dtype)
for i, oldID in enumerate(np.unique(geom.microstructure)):
renumbered = np.where(geom.microstructure == oldID, i+1, renumbered)
errors = []
if np.any(info['grid'] < 1): errors.append('invalid grid a b c.')
if np.any(info['size'] <= 0.0): errors.append('invalid size x y z.')
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
damask.util.croak(geom.update(renumbered))
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
# --- read data ----------------------------------------------------------------------------------
microstructure = table.microstructure_read(info['grid']) # read microstructure
# --- do work ------------------------------------------------------------------------------------
newInfo = {
'origin': np.zeros(3,'d'),
'microstructures': 0,
}
grainIDs = np.unique(microstructure)
renumbered = np.copy(microstructure)
for i, oldID in enumerate(grainIDs):
renumbered = np.where(microstructure == oldID, i+1, renumbered)
newInfo['microstructures'] = len(grainIDs)
# --- report -------------------------------------------------------------------------------------
remarks = []
if ( newInfo['microstructures'] != info['microstructures']):
remarks.append('--> microstructures: %i'%newInfo['microstructures'])
if remarks != []: damask.util.croak(remarks)
# --- write header -------------------------------------------------------------------------------
table.labels_clear()
table.info_clear()
table.info_append(extra_header+[
scriptID + ' ' + ' '.join(sys.argv[1:]),
"grid\ta {grid[0]}\tb {grid[1]}\tc {grid[2]}".format(grid=info['grid']),
"size\tx {size[0]}\ty {size[1]}\tz {size[2]}".format(size=info['size']),
"origin\tx {origin[0]}\ty {origin[1]}\tz {origin[2]}".format(origin=info['origin']),
"homogenization\t{homog}".format(homog=info['homogenization']),
"microstructures\t{microstructures}".format(microstructures=newInfo['microstructures']),
])
table.head_write()
# --- write microstructure information -----------------------------------------------------------
format = '%{}i'.format(int(math.floor(math.log10(np.nanmax(renumbered))+1)))
table.data = renumbered.reshape((info['grid'][0],info['grid'][1]*info['grid'][2]),order='F').transpose()
table.data_writeArray(format,delimiter = ' ')
# --- output finalization ------------------------------------------------------------------------
table.close() # close ASCII table
if name is None:
sys.stdout.write(str(geom.show()))
else:
geom.to_file(name)

161
processing/pre/geom_rescale.py
View File

@ -1,20 +1,26 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
import os
import sys
import numpy as np
from io import StringIO
from optparse import OptionParser
from scipy import ndimage
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [geomfile(s)]', description = """
Scales a geometry description independently in x, y, and z direction in terms of grid and/or size.
Scales independently in x, y, and z direction in terms of grid and/or size.
Either absolute values or relative factors (like "0.25x") can be used.
""", version = scriptID)
@ -22,142 +28,47 @@ Either absolute values or relative factors (like "0.25x") can be used.
parser.add_option('-g', '--grid',
dest = 'grid',
type = 'string', nargs = 3, metavar = 'string string string',
help = 'a,b,c grid of hexahedral box [unchanged]')
help = 'a,b,c grid of hexahedral box')
parser.add_option('-s', '--size',
dest = 'size',
type = 'string', nargs = 3, metavar = 'string string string',
help = 'x,y,z size of hexahedral box [unchanged]')
parser.add_option('-r', '--renumber',
dest = 'renumber',
action = 'store_true',
help = 'renumber microstructure indices from 1..N [%default]')
parser.add_option('--float',
dest = 'float',
action = 'store_true',
help = 'use float input')
parser.set_defaults(renumber = False,
grid = ['0','0','0'],
size = ['0.0','0.0','0.0'],
float = False,
)
help = 'x,y,z size of hexahedral box')
(options, filenames) = parser.parse_args()
datatype = 'f' if options.float else 'i'
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try:
table = damask.ASCIItable(name = name,
buffered = False,
labeled = False)
except: continue
damask.util.report(scriptName,name)
# --- interpret header ----------------------------------------------------------------------------
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
table.head_read()
info,extra_header = table.head_getGeom()
damask.util.report_geom(info)
grid = geom.get_grid()
size = geom.get_size()
errors = []
if np.any(info['grid'] < 1): errors.append('invalid grid a b c.')
if np.any(info['size'] <= 0.0): errors.append('invalid size x y z.')
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
new_grid = grid if options.grid is None else \
np.array([int(o*float(n.lower().replace('x',''))) if n.lower().endswith('x') \
else int(n) for o,n in zip(grid,options.grid)],dtype=int)
# --- read data ------------------------------------------------------------------------------------
new_size = size if options.size is None else \
np.array([o*float(n.lower().replace('x','')) if n.lower().endswith('x') \
else float(n) for o,n in zip(size,options.size)],dtype=float)
microstructure = table.microstructure_read(info['grid'],datatype) # read microstructure
damask.util.croak(geom.update(microstructure =
ndimage.interpolation.zoom(
geom.microstructure,
new_grid/grid,
output=geom.microstructure.dtype,
order=0,
mode='nearest',
prefilter=False,
) if np.any(new_grid != grid) \
else None,
size = new_size))
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
# --- do work ------------------------------------------------------------------------------------
newInfo = {
'grid': np.zeros(3,'i'),
'origin': np.zeros(3,'d'),
'microstructures': 0,
}
newInfo['grid'] = np.array([{True: round(o*float(n.lower().replace('x',''))),
False: round(float(n.lower().replace('x','')))}[n[-1].lower() == 'x']
for o,n in zip(info['grid'],options.grid)],'i')
newInfo['size'] = np.array([{True: o*float(n.lower().replace('x','')),
False: float(n.lower().replace('x',''))}[n[-1].lower() == 'x']
for o,n in zip(info['size'],options.size)],'d')
newInfo['grid'] = np.where(newInfo['grid'] <= 0 , info['grid'],newInfo['grid'])
newInfo['size'] = np.where(newInfo['size'] <= 0.0, info['size'],newInfo['size'])
multiplicity = []
for j in range(3):
multiplicity.append([])
last = 0
for i in range(info['grid'][j]):
this = int((i+1)*float(newInfo['grid'][j])/info['grid'][j])
multiplicity[j].append(this-last)
last = this
microstructure = microstructure.reshape(info['grid'],order='F')
microstructure = np.repeat(np.repeat(np.repeat(microstructure,
multiplicity[0], axis=0),multiplicity[1], axis=1),multiplicity[2], axis=2)
# --- renumber to sequence 1...Ngrains if requested ------------------------------------------------
# http://stackoverflow.com/questions/10741346/np-frequency-counts-for-unique-values-in-an-array
if options.renumber:
newID = 0
for microstructureID,count in enumerate(np.bincount(microstructure.reshape(newInfo['grid'].prod()))):
if count != 0:
newID += 1
microstructure = np.where(microstructure == microstructureID, newID,microstructure).reshape(microstructure.shape)
newInfo['microstructures'] = len(np.unique(microstructure))
# --- report ---------------------------------------------------------------------------------------
remarks = []
errors = []
if (any(newInfo['grid'] != info['grid'])):
remarks.append('--> grid a b c: %s'%(' x '.join(map(str,newInfo['grid']))))
if (any(newInfo['size'] != info['size'])):
remarks.append('--> size x y z: %s'%(' x '.join(map(str,newInfo['size']))))
if ( newInfo['microstructures'] != info['microstructures']):
remarks.append('--> microstructures: %i'%newInfo['microstructures'])
if np.any(newInfo['grid'] < 1): errors.append('invalid new grid a b c.')
if np.any(newInfo['size'] <= 0.0): errors.append('invalid new size x y z.')
if remarks != []: damask.util.croak(remarks)
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
# --- write header ---------------------------------------------------------------------------------
table.info_clear()
table.info_append(extra_header+[
scriptID + ' ' + ' '.join(sys.argv[1:]),
"grid\ta {grid[0]}\tb {grid[1]}\tc {grid[2]}".format(grid=newInfo['grid']),
"size\tx {size[0]}\ty {size[1]}\tz {size[2]}".format(size=newInfo['size']),
"origin\tx {origin[0]}\ty {origin[1]}\tz {origin[2]}".format(origin=info['origin']),
"homogenization\t{homog}".format(homog=info['homogenization']),
"microstructures\t{microstructures}".format(microstructures=newInfo['microstructures']),
])
table.labels_clear()
table.head_write()
# --- write microstructure information ------------------------------------------------------------
format = '%g' if options.float else '%{}i'.format(int(math.floor(math.log10(np.nanmax(microstructure))+1)))
table.data = microstructure.reshape((newInfo['grid'][0],newInfo['grid'][1]*newInfo['grid'][2]),order='F').transpose()
table.data_writeArray(format,delimiter=' ')
# --- output finalization --------------------------------------------------------------------------
table.close() # close ASCII table
if name is None:
sys.stdout.write(str(geom.show()))
else:
geom.to_file(name)

139
processing/pre/geom_rotate.py
View File

@ -1,28 +1,33 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
import numpy as np
import damask
from scipy import ndimage
import os
import sys
from io import StringIO
from optparse import OptionParser
from scipy import ndimage
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [geomfile(s)]', description = """
Rotates spectral geometry description.
Rotates original microstructure and embeddeds it into buffer material.
""", version=scriptID)
parser.add_option('-r', '--rotation',
dest='rotation',
type = 'float', nargs = 4, metavar = ' '.join(['float']*4),
help = 'rotation given as angle and axis')
help = 'rotation given as axis and angle')
parser.add_option('-e', '--eulers',
dest = 'eulers',
type = 'float', nargs = 3, metavar = ' '.join(['float']*3),
@ -30,7 +35,7 @@ parser.add_option('-e', '--eulers',
parser.add_option('-d', '--degrees',
dest = 'degrees',
action = 'store_true',
help = 'Euler angles are given in degrees [%default]')
help = 'Euler angles/axis angle are given in degrees')
parser.add_option('-m', '--matrix',
dest = 'matrix',
type = 'float', nargs = 9, metavar = ' '.join(['float']*9),
@ -41,108 +46,56 @@ parser.add_option('-q', '--quaternion',
help = 'rotation given as quaternion')
parser.add_option('-f', '--fill',
dest = 'fill',
type = 'int', metavar = 'int',
help = 'background grain index. "0" selects maximum microstructure index + 1 [%default]')
parser.add_option('--float',
dest = 'float',
action = 'store_true',
help = 'use float input')
type = 'float', metavar = 'int',
help = 'background microstructure index, defaults to max microstructure index + 1')
parser.set_defaults(degrees = False,
fill = 0,
float = False,
)
parser.set_defaults(degrees = False)
(options, filenames) = parser.parse_args()
if sum(x is not None for x in [options.rotation,options.eulers,options.matrix,options.quaternion]) != 1:
parser.error('not exactly one rotation specified...')
if [options.rotation,options.eulers,options.matrix,options.quaternion].count(None) < 3:
parser.error('more than one rotation specified.')
if [options.rotation,options.eulers,options.matrix,options.quaternion].count(None) > 3:
parser.error('no rotation specified.')
if options.quaternion is not None:
eulers = damask.Rotation.fromQuaternion(np.array(options.quaternion)).asEulers(degrees=True)
rot = damask.Rotation.fromQuaternion(np.array(options.quaternion)) # we might need P=+1 here, too...
if options.rotation is not None:
eulers = damask.Rotation.fromAxisAngle(np.array(options.rotation,degrees=True)).asEulers(degrees=True)
rot = damask.Rotation.fromAxisAngle(np.array(options.rotation),degrees=options.degrees,normalise=True,P=+1)
if options.matrix is not None:
eulers = damask.Rotation.fromMatrix(np.array(options.Matrix)).asEulers(degrees=True)
rot = damask.Rotation.fromMatrix(np.array(options.Matrix))
if options.eulers is not None:
eulers = damask.Rotation.fromEulers(np.array(options.eulers),degrees=True).asEulers(degrees=True)
rot = damask.Rotation.fromEulers(np.array(options.eulers),degrees=options.degrees)
datatype = 'f' if options.float else 'i'
eulers = rot.asEulers(degrees=True)
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try:
table = damask.ASCIItable(name = name,
buffered = False,
labeled = False)
except: continue
damask.util.report(scriptName,name)
# --- interpret header ----------------------------------------------------------------------------
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
size = geom.get_size()
grid = geom.get_grid()
origin = geom.get_origin()
microstructure = geom.get_microstructure()
fill = np.nanmax(microstructure)+1 if options.fill is None else options.fill
dtype = float if np.isnan(fill) or int(fill) != fill or microstructure.dtype==np.float else int
table.head_read()
info,extra_header = table.head_getGeom()
damask.util.report_geom(info)
# These rotations are always applied in the reference coordinate system, i.e. (z,x,z) not (z,x',z'')
# this seems to be ok, see https://www.cs.utexas.edu/~theshark/courses/cs354/lectures/cs354-14.pdf
microstructure = ndimage.rotate(microstructure,eulers[2],(0,1),order=0,
prefilter=False,output=dtype,cval=fill) # rotation around z
microstructure = ndimage.rotate(microstructure,eulers[1],(1,2),order=0,
prefilter=False,output=dtype,cval=fill) # rotation around x
microstructure = ndimage.rotate(microstructure,eulers[0],(0,1),order=0,
prefilter=False,output=dtype,cval=fill) # rotation around z
errors = []
if np.any(info['grid'] < 1): errors.append('invalid grid a b c.')
if np.any(info['size'] <= 0.0): errors.append('invalid size x y z.')
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
damask.util.croak(geom.update(microstructure,origin=origin-(np.asarray(microstructure.shape)-grid)/2*size/grid,rescale=True))
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
# --- read data ------------------------------------------------------------------------------------
microstructure = table.microstructure_read(info['grid'],datatype).reshape(info['grid'],order='F') # read microstructure
newGrainID = options.fill if options.fill != 0 else np.nanmax(microstructure)+1
microstructure = ndimage.rotate(microstructure,eulers[2],(0,1),order=0,prefilter=False,output=int,cval=newGrainID) # rotation around Z
microstructure = ndimage.rotate(microstructure,eulers[1],(1,2),order=0,prefilter=False,output=int,cval=newGrainID) # rotation around X
microstructure = ndimage.rotate(microstructure,eulers[0],(0,1),order=0,prefilter=False,output=int,cval=newGrainID) # rotation around Z
# --- do work ------------------------------------------------------------------------------------
newInfo = {
'size': microstructure.shape*info['size']/info['grid'],
'grid': microstructure.shape,
'microstructures': len(np.unique(microstructure)),
}
# --- report ---------------------------------------------------------------------------------------
remarks = []
if (any(newInfo['grid'] != info['grid'])):
remarks.append('--> grid a b c: {}'.format(' x '.join(map(str,newInfo['grid']))))
if (any(newInfo['size'] != info['size'])):
remarks.append('--> size x y z: {}'.format(' x '.join(map(str,newInfo['size']))))
if ( newInfo['microstructures'] != info['microstructures']):
remarks.append('--> microstructures: {}'.format(newInfo['microstructures']))
if remarks != []: damask.util.croak(remarks)
# --- write header ---------------------------------------------------------------------------------
table.labels_clear()
table.info_clear()
table.info_append(extra_header+[
scriptID + ' ' + ' '.join(sys.argv[1:]),
"grid\ta {grid[0]}\tb {grid[1]}\tc {grid[2]}".format(grid=newInfo['grid']),
"size\tx {size[0]}\ty {size[1]}\tz {size[2]}".format(size=newInfo['size']),
"origin\tx {origin[0]}\ty {origin[1]}\tz {origin[2]}".format(origin=info['origin']),
"homogenization\t{homog}".format(homog=info['homogenization']),
"microstructures\t{microstructures}".format(microstructures=newInfo['microstructures']),
])
table.head_write()
# --- write microstructure information ------------------------------------------------------------
format = '%g' if options.float else '%{}i'.format(int(math.floor(math.log10(np.nanmax(microstructure))+1)))
table.data = microstructure.reshape((newInfo['grid'][0],np.prod(newInfo['grid'][1:])),order='F').transpose()
table.data_writeArray(format,delimiter=' ')
# --- output finalization --------------------------------------------------------------------------
table.close() # close ASCII table
if name is None:
sys.stdout.write(str(geom.show()))
else:
geom.to_file(name)

75
processing/pre/geom_toTable.py
View File

@ -1,11 +1,15 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys
import numpy as np
import os
import sys
from optparse import OptionParser
from io import StringIO
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
@ -19,70 +23,39 @@ Translate geom description into ASCIItable containing position and microstructur
""", version = scriptID)
parser.add_option('--float',
dest = 'float',
action = 'store_true',
help = 'use float input')
parser.set_defaults(float = False,
)
(options, filenames) = parser.parse_args()
datatype = 'f' if options.float else 'i'
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try: table = damask.ASCIItable(name = name,
outname = os.path.splitext(name)[0]+'.txt' if name else name,
buffered = False,
labeled = False,
)
except: continue
damask.util.report(scriptName,name)
# --- interpret header ----------------------------------------------------------------------------
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
table.head_read()
info,extra_header = table.head_getGeom()
damask.util.report_geom(info)
damask.util.croak(geom)
errors = []
if np.any(info['grid'] < 1): errors.append('invalid grid a b c.')
if np.any(info['size'] <= 0.0): errors.append('invalid size x y z.')
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
# --- generate grid --------------------------------------------------------------------------------
# --- read data ------------------------------------------------------------------------------------
grid = geom.get_grid()
size = geom.get_size()
origin = geom.get_origin()
microstructure = table.microstructure_read(info['grid'],datatype)
x = (0.5 + np.arange(grid[0],dtype=float))/grid[0]*size[0]+origin[0]
y = (0.5 + np.arange(grid[1],dtype=float))/grid[1]*size[1]+origin[1]
z = (0.5 + np.arange(grid[2],dtype=float))/grid[2]*size[2]+origin[2]
# ------------------------------------------ assemble header ---------------------------------------
xx = np.tile( x, grid[1]* grid[2])
yy = np.tile(np.repeat(y,grid[0] ),grid[2])
zz = np.repeat(z,grid[0]*grid[1])
table.info_clear()
table.info_append(extra_header + [scriptID + '\t' + ' '.join(sys.argv[1:])])
table.labels_clear()
# --- create ASCII table --------------------------------------------------------------------------
table = damask.ASCIItable(outname = os.path.splitext(name)[0]+'.txt' if name else name)
table.info_append(geom.get_comments() + [scriptID + '\t' + ' '.join(sys.argv[1:])])
table.labels_append(['{}_{}'.format(1+i,'pos') for i in range(3)]+['microstructure'])
table.head_write()
table.output_flush()
#--- generate grid --------------------------------------------------------------------------------
x = (0.5 + np.arange(info['grid'][0],dtype=float))/info['grid'][0]*info['size'][0]+info['origin'][0]
y = (0.5 + np.arange(info['grid'][1],dtype=float))/info['grid'][1]*info['size'][1]+info['origin'][1]
z = (0.5 + np.arange(info['grid'][2],dtype=float))/info['grid'][2]*info['size'][2]+info['origin'][2]
xx = np.tile( x, info['grid'][1]* info['grid'][2])
yy = np.tile(np.repeat(y,info['grid'][0] ),info['grid'][2])
zz = np.repeat(z,info['grid'][0]*info['grid'][1])
table.data = np.squeeze(np.dstack((xx,yy,zz,microstructure)),axis=0)
table.data = np.squeeze(np.dstack((xx,yy,zz,geom.microstructure.flatten('F'))),axis=0)
table.data_writeArray()
# ------------------------------------------ finalize output ---------------------------------------
table.close()

107
processing/pre/geom_translate.py
View File

@ -1,20 +1,23 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
import numpy as np
import damask
import os
import sys
from optparse import OptionParser
from io import StringIO
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
translate microstructure indices (shift or substitute) and/or geometry origin.
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [geomfile(s)]', description = """
Translate microstructure indices (shift or substitute) and/or geometry origin.
""", version=scriptID)
@ -25,103 +28,37 @@ parser.add_option('-o', '--origin',
parser.add_option('-m', '--microstructure',
dest = 'microstructure',
type = 'int', metavar = 'int',
help = 'offset from old to new microstructure indices')
help = 'offset from old to new microstructure indices (after substitution)')
parser.add_option('-s', '--substitute',
dest = 'substitute',
action = 'extend', metavar = '<string LIST>',
help = 'substitutions of microstructure indices from,to,from,to,...')
parser.add_option('--float',
dest = 'float',
action = 'store_true',
help = 'use float input')
parser.set_defaults(origin = (0.0,0.0,0.0),
microstructure = 0,
substitute = [],
float = False,
substitute = []
)
(options, filenames) = parser.parse_args()
datatype = 'f' if options.float else 'i'
sub = list(map(int,options.substitute))
sub = {}
for i in range(len(options.substitute)//2): # split substitution list into "from" -> "to"
sub[int(options.substitute[i*2])] = int(options.substitute[i*2+1])
# --- loop over input files ----------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try: table = damask.ASCIItable(name = name,
buffered = False,
labeled = False)
except: continue
damask.util.report(scriptName,name)
# --- interpret header ---------------------------------------------------------------------------
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
table.head_read()
info,extra_header = table.head_getGeom()
damask.util.report_geom(info)
substituted = geom.get_microstructure()
for old,new in zip(sub[0::2],sub[1::2]): substituted[substituted==old] = new # substitute microstructure indices
substituted += options.microstructure # constant shift
errors = []
if np.any(info['grid'] < 1): errors.append('invalid grid a b c.')
if np.any(info['size'] <= 0.0): errors.append('invalid size x y z.')
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
damask.util.croak(geom.update(substituted,origin=geom.get_origin()+options.origin))
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
# --- read data ----------------------------------------------------------------------------------
microstructure = table.microstructure_read(info['grid'],datatype) # read microstructure
# --- do work ------------------------------------------------------------------------------------
newInfo = {
'origin': np.zeros(3,'d'),
'microstructures': 0,
}
substituted = np.copy(microstructure)
for k, v in sub.items(): substituted[microstructure==k] = v # substitute microstructure indices
substituted += options.microstructure # shift microstructure indices
newInfo['origin'] = info['origin'] + options.origin
newInfo['microstructures'] = len(np.unique(substituted))
# --- report -------------------------------------------------------------------------------------
remarks = []
if (any(newInfo['origin'] != info['origin'])):
remarks.append('--> origin x y z: {}'.format(' : '.join(map(str,newInfo['origin']))))
if ( newInfo['microstructures'] != info['microstructures']):
remarks.append('--> microstructures: {}'.format(newInfo['microstructures']))
if remarks != []: damask.util.croak(remarks)
# --- write header -------------------------------------------------------------------------------
table.labels_clear()
table.info_clear()
table.info_append(extra_header+[
scriptID + ' ' + ' '.join(sys.argv[1:]),
"grid\ta {grid[0]}\tb {grid[1]}\tc {grid[2]}".format(grid=info['grid']),
"size\tx {size[0]}\ty {size[1]}\tz {size[2]}".format(size=info['size']),
"origin\tx {origin[0]}\ty {origin[1]}\tz {origin[2]}".format(origin=newInfo['origin']),
"homogenization\t{homog}".format(homog=info['homogenization']),
"microstructures\t{microstructures}".format(microstructures=newInfo['microstructures']),
])
table.head_write()
# --- write microstructure information -----------------------------------------------------------
format = '%g' if options.float else '%{}i'.format(int(math.floor(math.log10(np.nanmax(substituted))+1)))
table.data = substituted.reshape((info['grid'][0],info['grid'][1]*info['grid'][2]),order='F').transpose()
table.data_writeArray(format,delimiter = ' ')
# --- output finalization ------------------------------------------------------------------------
table.close() # close ASCII table
if name is None:
sys.stdout.write(str(geom.show()))
else:
geom.to_file(name)

70
processing/pre/geom_unpack.py
View File

@ -1,80 +1,40 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
import numpy as np
import os
import sys
from optparse import OptionParser
from io import StringIO
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
Unpack geometry files containing ranges "a to b" and/or "n of x" multiples (exclusively in one line).
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [geomfile(s)]', description = """
Unpack ranges "a to b" and/or "n of x" multiples (exclusively in one line).
""", version = scriptID)
parser.add_option('-1', '--onedimensional',
dest = 'oneD',
action = 'store_true',
help = 'output geom file with one-dimensional data arrangement')
parser.set_defaults(oneD = False,
)
(options, filenames) = parser.parse_args()
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try:
table = damask.ASCIItable(name = name,
buffered = False, labeled = False)
except: continue
damask.util.report(scriptName,name)
# --- interpret header ----------------------------------------------------------------------------
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
table.head_read()
info,extra_header = table.head_getGeom()
damask.util.report_geom(info)
damask.util.croak(geom)
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
errors = []
if np.any(info['grid'] < 1): errors.append('invalid grid a b c.')
if np.any(info['size'] <= 0.0): errors.append('invalid size x y z.')
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
# --- write header ---------------------------------------------------------------------------------
table.labels_clear()
table.info_clear()
table.info_append(extra_header+[
scriptID + ' ' + ' '.join(sys.argv[1:]),
"grid\ta {grid[0]}\tb {grid[1]}\tc {grid[2]}".format(grid=info['grid']),
"size\tx {size[0]}\ty {size[1]}\tz {size[2]}".format(size=info['size']),
"origin\tx {origin[0]}\ty {origin[1]}\tz {origin[2]}".format(origin=info['origin']),
"homogenization\t{homog}".format(homog=info['homogenization']),
"microstructures\t{microstructures}".format(microstructures=info['microstructures']),
])
table.head_write()
# --- write microstructure information ------------------------------------------------------------
microstructure = table.microstructure_read(info['grid']) # read microstructure
formatwidth = int(math.floor(math.log10(microstructure.max())+1)) # efficient number printing format
table.data = microstructure if options.oneD else \
microstructure.reshape((info['grid'][0],info['grid'][1]*info['grid'][2]),order='F').transpose()
table.data_writeArray('%%%ii'%(formatwidth),delimiter = ' ')
#--- output finalization --------------------------------------------------------------------------
table.close() # close ASCII table
if name is None:
sys.stdout.write(str(geom.show()))
else:
geom.to_file(name)

106
processing/pre/geom_vicinityOffset.py
View File

@ -1,15 +1,20 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
import numpy as np
from scipy import ndimage
import os
import sys
from io import StringIO
from optparse import OptionParser
from scipy import ndimage
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
def taintedNeighborhood(stencil,trigger=[],size=1):
me = stencil[stencil.shape[0]//2]
@ -21,11 +26,12 @@ def taintedNeighborhood(stencil,trigger=[],size=1):
trigger = list(trigger)
return np.any(np.in1d(stencil,np.array(trigger)))
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [geomfile(s)]', description = """
Offset microstructure index for points which see a microstructure different from themselves
(or listed as triggers) within a given (cubic) vicinity, i.e. within the region close to a grain/phase boundary.
@ -35,13 +41,13 @@ parser.add_option('-v', '--vicinity',
dest = 'vicinity',
type = 'int', metavar = 'int',
help = 'voxel distance checked for presence of other microstructure [%default]')
parser.add_option('-m', '--microstructureoffset',
parser.add_option('-o', '--offset',
dest='offset',
type = 'int', metavar = 'int',
help = 'offset (positive or negative) for tagged microstructure indices. '+
'"0" selects maximum microstructure index [%default]')
help='offset (positive or negative) to tag microstructure indices, defaults to max microstructure index')
parser.add_option('-t', '--trigger',
action = 'extend', dest = 'trigger', metavar = '<int LIST>',
dest = 'trigger',
action = 'extend', metavar = '<int LIST>',
help = 'list of microstructure indices triggering a change')
parser.add_option('-n', '--nonperiodic',
dest = 'mode',
@ -49,86 +55,34 @@ parser.add_option('-n', '--nonperiodic',
help = 'assume geometry to be non-periodic')
parser.set_defaults(vicinity = 1,
offset = 0,
trigger = [],
mode = 'wrap',
)
(options, filenames) = parser.parse_args()
options.trigger = np.array(options.trigger, dtype=int)
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try:
table = damask.ASCIItable(name = name,
buffered = False, labeled = False)
except: continue
damask.util.report(scriptName,name)
# --- interpret header ----------------------------------------------------------------------------
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
table.head_read()
info,extra_header = table.head_getGeom()
damask.util.report_geom(info)
offset = np.nanmax(geom.microstructure) if options.offset is None else options.offset
errors = []
if np.any(info['grid'] < 1): errors.append('invalid grid a b c.')
if np.any(info['size'] <= 0.0): errors.append('invalid size x y z.')
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
damask.util.croak(geom.update(np.where(ndimage.filters.generic_filter(
geom.microstructure,
taintedNeighborhood,
size=1+2*options.vicinity,mode=options.mode,
extra_arguments=(),
extra_keywords={"trigger":options.trigger,"size":1+2*options.vicinity}),
geom.microstructure + offset,geom.microstructure)))
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
# --- read data ------------------------------------------------------------------------------------
microstructure = table.microstructure_read(info['grid']).reshape(info['grid'],order='F') # read microstructure
# --- do work ------------------------------------------------------------------------------------
newInfo = {
'microstructures': 0,
}
if options.offset == 0: options.offset = microstructure.max()
microstructure = np.where(ndimage.filters.generic_filter(microstructure,
taintedNeighborhood,
size=1+2*options.vicinity,mode=options.mode,
extra_arguments=(),
extra_keywords={"trigger":options.trigger,"size":1+2*options.vicinity}),
microstructure + options.offset,microstructure)
newInfo['microstructures'] = len(np.unique(microstructure))
# --- report ---------------------------------------------------------------------------------------
if (newInfo['microstructures'] != info['microstructures']):
damask.util.croak('--> microstructures: %i'%newInfo['microstructures'])
# --- write header ---------------------------------------------------------------------------------
table.labels_clear()
table.info_clear()
table.info_append(extra_header+[
scriptID + ' ' + ' '.join(sys.argv[1:]),
"grid\ta {grid[0]}\tb {grid[1]}\tc {grid[2]}".format(grid=info['grid']),
"size\tx {size[0]}\ty {size[1]}\tz {size[2]}".format(size=info['size']),
"origin\tx {origin[0]}\ty {origin[1]}\tz {origin[2]}".format(origin=info['origin']),
"homogenization\t{homog}".format(homog=info['homogenization']),
"microstructures\t{microstructures}".format(microstructures=newInfo['microstructures']),
])
table.head_write()
# --- write microstructure information ------------------------------------------------------------
formatwidth = int(math.floor(math.log10(np.nanmax(microstructure))+1))
table.data = microstructure.reshape((info['grid'][0],info['grid'][1]*info['grid'][2]),order='F').transpose()
table.data_writeArray('%{}i'.format(formatwidth),delimiter = ' ')
# --- output finalization --------------------------------------------------------------------------
table.close() # close ASCII table
if name is None:
sys.stdout.write(str(geom.show()))
else:
geom.to_file(name)

2
python/damask/Lambert.py
View File

@ -1,5 +1,3 @@
# -*- coding: UTF-8 no BOM -*-
####################################################################################################
# Code below available according to the followin conditions on https://github.com/MarDiehl/3Drotations
####################################################################################################

3
python/damask/__init__.py
View File

@ -17,8 +17,7 @@ from .orientation import Symmetry, Lattice, Rotation, Orientation # noqa
from .dadf5 import DADF5 # noqa
#from .block import Block # only one class
from .result import Result # noqa
from .geometry import Geometry # noqa
from .geom import Geom # noqa
from .solver import Solver # noqa
from .test import Test # noqa
from .util import extendableOption # noqa

34
python/damask/asciitable.py
View File

@ -1,6 +1,9 @@
# -*- coding: UTF-8 no BOM -*-
import os
import sys
import re
import shlex
from collections import Iterable
import os, sys
import numpy as np
# ------------------------------------------------------------------
@ -80,8 +83,6 @@ class ASCIItable():
def _quote(self,
what):
"""Quote empty or white space-containing output"""
import re
return '{quote}{content}{quote}'.format(
quote = ('"' if str(what)=='' or re.search(r"\s",str(what)) else ''),
content = what)
@ -147,8 +148,6 @@ class ASCIItable():
by either reading the first row or,
if keyword "head[*]" is present, the last line of the header
"""
import re,shlex
try:
self.__IO__['in'].seek(0)
except IOError:
@ -244,17 +243,6 @@ class ASCIItable():
return info,extra_header
# ------------------------------------------------------------------
def head_putGeom(self,info):
"""Translate geometry description to header"""
self.info_append([
"grid\ta {}\tb {}\tc {}".format(*info['grid']),
"size\tx {}\ty {}\tz {}".format(*info['size']),
"origin\tx {}\ty {}\tz {}".format(*info['origin']),
"homogenization\t{}".format(info['homogenization']),
"microstructures\t{}".format(info['microstructures']),
])
# ------------------------------------------------------------------
def labels_append(self,
what,
@ -287,8 +275,6 @@ class ASCIItable():
"x" for "1_x","2_x",... unless raw output is requested.
operates on object tags or given list.
"""
from collections import Iterable
if tags is None: tags = self.tags
if isinstance(tags, Iterable) and not raw: # check whether list of tags is requested
@ -324,8 +310,6 @@ class ASCIItable():
return numpy array if asked for list of labels.
transparently deals with label positions implicitly given as numbers or their headings given as strings.
"""
from collections import Iterable
if isinstance(labels, Iterable) and not isinstance(labels, str): # check whether list of labels is requested
idx = []
for label in labels:
@ -365,8 +349,6 @@ class ASCIItable():
return numpy array if asked for list of labels.
transparently deals with label positions implicitly given as numbers or their headings given as strings.
"""
from collections import Iterable
listOfLabels = isinstance(labels, Iterable) and not isinstance(labels, str) # check whether list of labels is requested
if not listOfLabels: labels = [labels]
@ -400,8 +382,6 @@ class ASCIItable():
return numpy array if asked for list of labels.
transparently deals with label positions implicitly given as numbers or their headings given as strings.
"""
from collections import Iterable
start = self.label_index(labels)
dim = self.label_dimension(labels)
@ -447,8 +427,6 @@ class ASCIItable():
advance = True,
respectLabels = True):
"""Read next line (possibly buffered) and parse it into data array"""
import shlex
self.line = self.__IO__['readBuffer'].pop(0) if len(self.__IO__['readBuffer']) > 0 \
else self.__IO__['in'].readline().strip() # take buffered content or get next data row from file
@ -469,8 +447,6 @@ class ASCIItable():
def data_readArray(self,
labels = []):
"""Read whole data of all (given) labels as numpy array"""
from collections import Iterable
try: self.data_rewind() # try to wind back to start of data
except: pass # assume/hope we are at data start already...

6
python/damask/colormaps.py
View File

@ -1,8 +1,6 @@
# -*- coding: UTF-8 no BOM -*-
import math
import math,numpy as np
### --- COLOR CLASS --------------------------------------------------
import numpy as np
class Color():
"""

5
python/damask/environment.py
View File

@ -1,6 +1,5 @@
# -*- coding: UTF-8 no BOM -*-
import os,re
import os
import re
class Environment():
__slots__ = [ \

269
python/damask/geom.py Normal file
View File

@ -0,0 +1,269 @@
import os
from io import StringIO
import numpy as np
import vtk
from vtk.util import numpy_support
from . import util
from . import version
class Geom():
"""Geometry definition for grid solvers"""
def __init__(self,microstructure,size,origin=[0.0,0.0,0.0],homogenization=1,comments=[]):
"""New geometry definition from array of microstructures and size"""
self.set_microstructure(microstructure)
self.set_size(size)
self.set_origin(origin)
self.set_homogenization(homogenization)
self.set_comments(comments)
def __repr__(self):
"""Basic information on geometry definition"""
return util.srepr([
'grid a b c: {}'.format(' x '.join(map(str,self.get_grid ()))),
'size x y z: {}'.format(' x '.join(map(str,self.get_size ()))),
'origin x y z: {}'.format(' '.join(map(str,self.get_origin()))),
'homogenization: {}'.format(self.get_homogenization()),
'# microstructures: {}'.format(len(np.unique(self.microstructure))),
'max microstructure: {}'.format(np.nanmax(self.microstructure)),
])
def update(self,microstructure=None,size=None,origin=None,rescale=False):
"""Updates microstructure and size"""
grid_old = self.get_grid()
size_old = self.get_size()
origin_old = self.get_origin()
unique_old = len(np.unique(self.microstructure))
max_old = np.nanmax(self.microstructure)
if size is not None and rescale:
raise ValueError('Either set size explicitly or rescale automatically')
self.set_microstructure(microstructure)
self.set_size(self.get_grid()/grid_old*self.size if rescale else size)
self.set_origin(origin)
message = ['grid a b c: {}'.format(' x '.join(map(str,grid_old)))]
if np.any(grid_old != self.get_grid()):
message[-1] = util.delete(message[-1])
message.append('grid a b c: {}'.format(' x '.join(map(str,self.get_grid()))))
message.append('size x y z: {}'.format(' x '.join(map(str,size_old))))
if np.any(size_old != self.get_size()):
message[-1] = util.delete(message[-1])
message.append('size x y z: {}'.format(' x '.join(map(str,self.get_size()))))
message.append('origin x y z: {}'.format(' '.join(map(str,origin_old))))
if np.any(origin_old != self.get_origin()):
message[-1] = util.delete(message[-1])
message.append('origin x y z: {}'.format(' '.join(map(str,self.get_origin()))))
message.append('homogenization: {}'.format(self.get_homogenization()))
message.append('# microstructures: {}'.format(unique_old))
if unique_old != len(np.unique(self.microstructure)):
message[-1] = util.delete(message[-1])
message.append('# microstructures: {}'.format(len(np.unique(self.microstructure))))
message.append('max microstructure: {}'.format(max_old))
if max_old != np.nanmax(self.microstructure):
message[-1] = util.delete(message[-1])
message.append('max microstructure: {}'.format(np.nanmax(self.microstructure)))
return util.return_message(message)
def set_comments(self,comments):
self.comments = []
self.add_comments(comments)
def add_comments(self,comments):
self.comments += [str(c) for c in comments] if isinstance(comments,list) else [str(comments)]
def set_microstructure(self,microstructure):
if microstructure is not None:
if len(microstructure.shape) != 3:
raise ValueError('Invalid microstructure shape {}'.format(*microstructure.shape))
elif microstructure.dtype not in np.sctypes['float'] + np.sctypes['int']:
raise TypeError('Invalid data type {} for microstructure'.format(microstructure.dtype))
else:
self.microstructure = np.copy(microstructure)
def set_size(self,size):
if size is None:
grid = np.asarray(self.microstructure.shape)
self.size = grid/np.max(grid)
else:
if len(size) != 3 or any(np.array(size)<=0):
raise ValueError('Invalid size {}'.format(*size))
else:
self.size = np.array(size)
def set_origin(self,origin):
if origin is not None:
if len(origin) != 3:
raise ValueError('Invalid origin {}'.format(*origin))
else:
self.origin = np.array(origin)
def set_homogenization(self,homogenization):
if homogenization is not None:
if not isinstance(homogenization,int) or homogenization < 1:
raise TypeError('Invalid homogenization {}'.format(homogenization))
else:
self.homogenization = homogenization
def get_microstructure(self):
return np.copy(self.microstructure)
def get_size(self):
return np.copy(self.size)
def get_origin(self):
return np.copy(self.origin)
def get_grid(self):
return np.array(self.microstructure.shape)
def get_homogenization(self):
return self.homogenization
def get_comments(self):
return self.comments[:]
def get_header(self):
header = ['{} header'.format(len(self.comments)+4)] + self.comments
header.append('grid a {} b {} c {}'.format(*self.get_grid()))
header.append('size x {} y {} z {}'.format(*self.get_size()))
header.append('origin x {} y {} z {}'.format(*self.get_origin()))
header.append('homogenization {}'.format(self.get_homogenization()))
return header
@classmethod
def from_file(cls,fname):
"""Reads a geom file"""
with (open(fname) if isinstance(fname,str) else fname) as f:
f.seek(0)
header_length,keyword = f.readline().split()[:2]
header_length = int(header_length)
content = f.readlines()
if not keyword.startswith('head') or header_length < 3:
raise TypeError('Header length information missing or invalid')
comments = []
for i,line in enumerate(content[:header_length]):
items = line.lower().strip().split()
key = items[0] if len(items) > 0 else ''
if key == 'grid':
grid = np.array([ int(dict(zip(items[1::2],items[2::2]))[i]) for i in ['a','b','c']])
elif key == 'size':
size = np.array([float(dict(zip(items[1::2],items[2::2]))[i]) for i in ['x','y','z']])
elif key == 'origin':
origin = np.array([float(dict(zip(items[1::2],items[2::2]))[i]) for i in ['x','y','z']])
elif key == 'homogenization':
homogenization = int(items[1])
else:
comments.append(line.strip())
microstructure = np.empty(grid.prod()) # initialize as flat array
i = 0
for line in content[header_length:]:
items = line.split()
if len(items) == 3:
if items[1].lower() == 'of':
items = np.ones(int(items[0]))*float(items[2])
elif items[1].lower() == 'to':
items = np.linspace(int(items[0]),int(items[2]),
abs(int(items[2])-int(items[0]))+1,dtype=float)
else: items = list(map(float,items))
else: items = list(map(float,items))
microstructure[i:i+len(items)] = items
i += len(items)
if i != grid.prod():
raise TypeError('Invalid file: expected {} entries,found {}'.format(grid.prod(),i))
microstructure = microstructure.reshape(grid,order='F')
if not np.any(np.mod(microstructure.flatten(),1) != 0.0): # no float present
microstructure = microstructure.astype('int')
return cls(microstructure.reshape(grid),size,origin,homogenization,comments)
def to_file(self,fname):
"""Writes to file"""
header = self.get_header()
grid = self.get_grid()
format_string = '%{}i'.format(1+int(np.floor(np.log10(np.nanmax(self.microstructure))))) if self.microstructure.dtype == int \
else '%g'
np.savetxt(fname,
self.microstructure.reshape([grid[0],np.prod(grid[1:])],order='F').T,
header='\n'.join(header), fmt=format_string, comments='')
def to_vtk(self,fname=None):
"""Generates vtk file. If file name is given, stored in file otherwise returned as string"""
grid = self.get_grid() + np.ones(3,dtype=int)
size = self.get_size()
origin = self.get_origin()
coords = [
np.linspace(0,size[0],grid[0]) + origin[0],
np.linspace(0,size[1],grid[1]) + origin[1],
np.linspace(0,size[2],grid[2]) + origin[2]
]
rGrid = vtk.vtkRectilinearGrid()
coordArray = [vtk.vtkDoubleArray(),vtk.vtkDoubleArray(),vtk.vtkDoubleArray()]
rGrid.SetDimensions(*grid)
for d,coord in enumerate(coords):
for c in coord:
coordArray[d].InsertNextValue(c)
rGrid.SetXCoordinates(coordArray[0])
rGrid.SetYCoordinates(coordArray[1])
rGrid.SetZCoordinates(coordArray[2])
ms = numpy_support.numpy_to_vtk(num_array=self.microstructure.flatten(order='F'),
array_type=vtk.VTK_INT if self.microstructure.dtype == int else vtk.VTK_FLOAT)
ms.SetName('microstructure')
rGrid.GetCellData().AddArray(ms)
if fname is None:
writer = vtk.vtkDataSetWriter()
writer.SetHeader('damask.Geom '+version)
writer.WriteToOutputStringOn()
else:
writer = vtk.vtkXMLRectilinearGridWriter()
writer.SetCompressorTypeToZLib()
writer.SetDataModeToBinary()
ext = os.path.splitext(fname)[1]
if ext == '':
name = fname + '.' + writer.GetDefaultFileExtension()
elif ext == writer.GetDefaultFileExtension():
name = fname
else:
raise ValueError("unknown extension {}".format(ext))
writer.SetFileName(name)
writer.SetInputData(rGrid)
writer.Write()
if fname is None: return writer.GetOutputString()
def show(self):
"""Show raw content (as in file)"""
f=StringIO()
self.to_file(f)
f.seek(0)
return ''.join(f.readlines())

7
python/damask/geometry/__init__.py
View File

@ -1,7 +0,0 @@
# -*- coding: UTF-8 no BOM -*-
"""Aggregator for geometry handling"""
from .geometry import Geometry # noqa
from .spectral import Spectral # noqa
from .marc import Marc # noqa

21
python/damask/geometry/geometry.py
View File

@ -1,21 +0,0 @@
# -*- coding: UTF-8 no BOM -*-
import damask.geometry
class Geometry():
"""
General class for geometry parsing.
Sub-classed by the individual solvers.
"""
def __init__(self,solver=''):
solverClass = {
'spectral': damask.geometry.Spectral,
'marc': damask.geometry.Marc,
}
if solver.lower() in list(solverClass.keys()):
self.__class__=solverClass[solver.lower()]
self.__init__()

9
python/damask/geometry/marc.py
View File

@ -1,9 +0,0 @@
# -*- coding: UTF-8 no BOM -*-
from .geometry import Geometry
class Marc(Geometry):
def __init__(self):
self.solver='Marc'

9
python/damask/geometry/spectral.py
View File

@ -1,9 +0,0 @@
# -*- coding: UTF-8 no BOM -*-
from .geometry import Geometry
class Spectral(Geometry):
def __init__(self):
self.solver='Spectral'

4
python/damask/orientation.py
View File

@ -1,7 +1,7 @@
# -*- coding: UTF-8 no BOM -*-
import math
import numpy as np
from . import Lambert
from .quaternion import Quaternion
from .quaternion import P

2
python/damask/quaternion.py
View File

@ -1,5 +1,3 @@
# -*- coding: UTF-8 no BOM -*-
import numpy as np
P = -1 # convention (see DOI:10.1088/0965-0393/23/8/083501)

41
python/damask/result.py
View File

@ -1,41 +0,0 @@
# -*- coding: UTF-8 no BOM -*-
import numpy as np
try:
import h5py
except (ImportError) as e:
pass # sys.stderr.write('\nREMARK: h5py module not available \n\n')
class Result():
"""
General class for result parsing.
Needs h5py to be installed
"""
def __init__(self,resultsFile):
self.data=h5py.File(resultsFile,"r")
self.Npoints=self.data.attrs['Number of Materialpoints']
print("Opened {} with {} points".format(resultsFile,self.Npoints))
def getCrystallite(self,labels,inc,constituent=1,points=None):
if points is None: points = np.array(np.array(range(self.Npoints)))
results = {}
mapping=self.data['mapping/crystallite']
for instance in self.data['increments/%s/crystallite/'%inc]:
dsets = list(self.data['increments/%s/crystallite/%s'%(inc,instance)].keys())
for label in labels:
if label in dsets and label not in results:
shape = np.shape(self.data['increments/%s/crystallite/%s/%s'%(inc,instance,label)])[1:]
results[label] = np.nan*np.ones(np.array((self.Npoints,)+shape))
for myPoint in range(len(points)):
matPoint = points[myPoint]
pos = mapping[matPoint,constituent-1]
if pos[0] != 0:
try:
for label in labels:
results[label][matPoint,...] = self.data['increments/%s/crystallite/%s/%s'%(inc,pos[0],label)][pos[1],...]
except:
pass
return results

62
python/damask/util.py
View File

@ -1,8 +1,12 @@
# -*- coding: UTF-8 no BOM -*-
import sys,time,os,subprocess,shlex
import numpy as np
import sys
import time
import os
import subprocess
import shlex
from optparse import Option
import numpy as np
class bcolors:
"""
ASCII Colors (Blender code)
@ -11,15 +15,16 @@ class bcolors:
http://stackoverflow.com/questions/287871/print-in-terminal-with-colors-using-python
"""
HEADER = '\033[95m'
OKBLUE = '\033[94m'
OKGREEN = '\033[92m'
WARNING = '\033[93m'
FAIL = '\033[91m'
ENDC = '\033[0m'
BOLD = '\033[1m'
DIM = '\033[2m'
HEADER = '\033[95m'
OKBLUE = '\033[94m'
OKGREEN = '\033[92m'
WARNING = '\033[93m'
FAIL = '\033[91m'
ENDC = '\033[0m'
BOLD = '\033[1m'
DIM = '\033[2m'
UNDERLINE = '\033[4m'
CROSSOUT = '\033[9m'
def disable(self):
self.HEADER = ''
@ -30,6 +35,7 @@ class bcolors:
self.ENDC = ''
self.BOLD = ''
self.UNDERLINE = ''
self.CROSSOUT = ''
# -----------------------------
@ -44,14 +50,15 @@ def srepr(arg,glue = '\n'):
# -----------------------------
def croak(what, newline = True):
"""Writes formated to stderr"""
sys.stderr.write(srepr(what,glue = '\n') + ('\n' if newline else ''))
if what is not None:
sys.stderr.write(srepr(what,glue = '\n') + ('\n' if newline else ''))
sys.stderr.flush()
# -----------------------------
def report(who = None,
what = None):
"""Reports script and file name"""
croak( (emph(who)+': ' if who is not None else '') + (what if what is not None else '') )
croak( (emph(who)+': ' if who is not None else '') + (what if what is not None else '') + '\n' )
# -----------------------------
@ -82,6 +89,11 @@ def delete(what):
"""Dims string"""
return bcolors.DIM+srepr(what)+bcolors.ENDC
# -----------------------------
def strikeout(what):
"""Dims string"""
return bcolors.CROSSOUT+srepr(what)+bcolors.ENDC
# -----------------------------
def execute(cmd,
streamIn = None,
@ -110,6 +122,19 @@ def coordGridAndSize(coordinates):
grid = np.array(list(map(len,coords)),'i')
size = grid/np.maximum(np.ones(dim,'d'), grid-1.0) * (maxcorner-mincorner) # size from edge to edge = dim * n/(n-1)
size = np.where(grid > 1, size, min(size[grid > 1]/grid[grid > 1])) # spacing for grid==1 equal to smallest among other ones
delta = size/grid
N = grid.prod()
if N != len(coordinates):
raise ValueError('Data count {} does not match grid {}.'.format(len(coordinates),' x '.join(map(repr,grid))))
if np.any(np.abs(np.log10((coords[0][1:]-coords[0][:-1])/delta[0])) > 0.01) \
or np.any(np.abs(np.log10((coords[1][1:]-coords[1][:-1])/delta[1])) > 0.01):
raise ValueError('regular grid spacing {} violated.'.format(' x '.join(map(repr,delta))))
if dim==3 and np.any(np.abs(np.log10((coords[2][1:]-coords[2][:-1])/delta[2])) > 0.01):
raise ValueError('regular grid spacing {} violated.'.format(' x '.join(map(repr,delta))))
return grid,size
# -----------------------------
@ -168,6 +193,17 @@ def progressBar(iteration, total, prefix='', bar_length=50):
if iteration == total: sys.stderr.write('\n')
sys.stderr.flush()
class return_message():
"""Object with formatted return message"""
def __init__(self,message):
self.message = message
def __repr__(self):
"""Return message suitable for interactive shells"""
return srepr(self.message)
def leastsqBound(func, x0, args=(), bounds=None, Dfun=None, full_output=0,

7
src/DAMASK_interface.f90
View File

@ -14,7 +14,11 @@
#define PETSC_MAJOR 3
#define PETSC_MINOR_MIN 10
#define PETSC_MINOR_MAX 11
module DAMASK_interface
use, intrinsic :: iso_fortran_env
use PETScSys
use prec
use system_routines
@ -50,9 +54,6 @@ contains
!! information on computation to screen
!--------------------------------------------------------------------------------------------------
subroutine DAMASK_interface_init
use, intrinsic :: iso_fortran_env
use PETScSys
#include <petsc/finclude/petscsys.h>
#if defined(__GFORTRAN__) && __GNUC__<GCC_MIN
===================================================================================================

10
src/HDF5_utilities.f90
View File

@ -8,6 +8,8 @@ module HDF5_utilities
use prec
use IO
use HDF5
use rotations
use numerics
#ifdef PETSc
use PETSC
#endif
@ -1676,8 +1678,6 @@ end subroutine HDF5_write_int7
! ToDo: We could optionally write out other representations (axis angle, euler, ...)
!--------------------------------------------------------------------------------------------------
subroutine HDF5_write_rotation(loc_id,dataset,datasetName,parallel)
use rotations, only: &
rotation
type(rotation), intent(in), dimension(:) :: dataset
integer(HID_T), intent(in) :: loc_id !< file or group handle
@ -1754,9 +1754,6 @@ end subroutine HDF5_write_rotation
subroutine initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
myStart, globalShape, &
loc_id,localShape,datasetName,parallel)
use numerics, only: &
worldrank, &
worldsize
integer(HID_T), intent(in) :: loc_id !< file or group handle
character(len=*), intent(in) :: datasetName !< name of the dataset in the file
@ -1850,9 +1847,6 @@ end subroutine finalize_read
subroutine initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
myStart, totalShape, &
loc_id,myShape,datasetName,datatype,parallel)
use numerics, only: &
worldrank, &
worldsize
integer(HID_T), intent(in) :: loc_id !< file or group handle
character(len=*), intent(in) :: datasetName !< name of the dataset in the file

18
src/Lambert.f90
View File

@ -38,11 +38,13 @@
!> Modeling and Simulations in Materials Science and Engineering 22, 075013 (2014).
!--------------------------------------------------------------------------
module Lambert
use prec
use math
implicit none
private
real(pReal), parameter, private :: &
real(pReal), parameter :: &
SPI = sqrt(PI), &
PREF = sqrt(6.0_pReal/PI), &
A = PI**(5.0_pReal/6.0_pReal)/6.0_pReal**(1.0_pReal/6.0_pReal), &
@ -55,10 +57,8 @@ module Lambert
PREK = R1 * 2.0_pReal**(1.0_pReal/4.0_pReal)/BETA
public :: &
LambertCubeToBall, &
LambertBallToCube
private :: &
GetPyramidOrder
Lambert_CubeToBall, &
Lambert_BallToCube
contains
@ -68,7 +68,7 @@ contains
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief map from 3D cubic grid to 3D ball
!--------------------------------------------------------------------------
function LambertCubeToBall(cube) result(ball)
function Lambert_CubeToBall(cube) result(ball)
real(pReal), intent(in), dimension(3) :: cube
real(pReal), dimension(3) :: ball, LamXYZ, XYZ
@ -116,7 +116,7 @@ function LambertCubeToBall(cube) result(ball)
endif center
end function LambertCubeToBall
end function Lambert_CubeToBall
!--------------------------------------------------------------------------
@ -124,7 +124,7 @@ end function LambertCubeToBall
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief map from 3D ball to 3D cubic grid
!--------------------------------------------------------------------------
pure function LambertBallToCube(xyz) result(cube)
pure function Lambert_BallToCube(xyz) result(cube)
real(pReal), intent(in), dimension(3) :: xyz
real(pReal), dimension(3) :: cube, xyz1, xyz3
@ -170,7 +170,7 @@ pure function LambertBallToCube(xyz) result(cube)
endif center
end function LambertBallToCube
end function Lambert_BallToCube
!--------------------------------------------------------------------------

1
src/commercialFEM_fileList.f90
View File

@ -14,6 +14,7 @@
#include "Lambert.f90"
#include "rotations.f90"
#include "FEsolving.f90"
#include "geometry_plastic_nonlocal.f90"
#include "element.f90"
#include "mesh_base.f90"
#ifdef DAMASK_HDF5

40
src/config.f90
View File

@ -7,10 +7,14 @@
!--------------------------------------------------------------------------------------------------
module config
use prec
use DAMASK_interface
use IO
use debug
use list
implicit none
private
type(tPartitionedStringList), public, protected, allocatable, dimension(:) :: &
config_phase, &
config_microstructure, &
@ -18,10 +22,11 @@ module config
config_texture, &
config_crystallite
type(tPartitionedStringList), public, protected :: &
type(tPartitionedStringList), public, protected :: &
config_numerics, &
config_debug
!ToDo: bad names (how should one know that those variables are defined in config?)
character(len=64), dimension(:), allocatable, public, protected :: &
phase_name, & !< name of each phase
homogenization_name, & !< name of each homogenization
@ -45,19 +50,9 @@ contains
!> @brief reads material.config and stores its content per part
!--------------------------------------------------------------------------------------------------
subroutine config_init
use DAMASK_interface, only: &
getSolverJobName
use IO, only: &
IO_read_ASCII, &
IO_error, &
IO_lc, &
IO_getTag
use debug, only: &
debug_level, &
debug_material, &
debug_levelBasic
integer :: myDebug,i
integer :: i
logical :: verbose
character(len=pStringLen) :: &
line, &
@ -67,7 +62,7 @@ subroutine config_init
write(6,'(/,a)') ' <<<+- config init -+>>>'
myDebug = debug_level(debug_material)
verbose = iand(debug_level(debug_material),debug_levelBasic) /= 0
inquire(file=trim(getSolverJobName())//'.materialConfig',exist=fileExists)
if(fileExists) then
@ -87,23 +82,23 @@ subroutine config_init
case (trim('phase'))
call parse_materialConfig(phase_name,config_phase,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0) write(6,'(a)') ' Phase parsed'; flush(6)
if (verbose) write(6,'(a)') ' Phase parsed'; flush(6)
case (trim('microstructure'))
call parse_materialConfig(microstructure_name,config_microstructure,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0) write(6,'(a)') ' Microstructure parsed'; flush(6)
if (verbose) write(6,'(a)') ' Microstructure parsed'; flush(6)
case (trim('crystallite'))
call parse_materialConfig(crystallite_name,config_crystallite,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0) write(6,'(a)') ' Crystallite parsed'; flush(6)
if (verbose) write(6,'(a)') ' Crystallite parsed'; flush(6)
case (trim('homogenization'))
call parse_materialConfig(homogenization_name,config_homogenization,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0) write(6,'(a)') ' Homogenization parsed'; flush(6)
if (verbose) write(6,'(a)') ' Homogenization parsed'; flush(6)
case (trim('texture'))
call parse_materialConfig(texture_name,config_texture,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0) write(6,'(a)') ' Texture parsed'; flush(6)
if (verbose) write(6,'(a)') ' Texture parsed'; flush(6)
end select
@ -141,8 +136,6 @@ contains
!! Recursion is triggered by "{path/to/inputfile}" in a line
!--------------------------------------------------------------------------------------------------
recursive function read_materialConfig(fileName,cnt) result(fileContent)
use IO, only: &
IO_warning
character(len=*), intent(in) :: fileName
integer, intent(in), optional :: cnt !< recursion counter
@ -226,9 +219,6 @@ end function read_materialConfig
subroutine parse_materialConfig(sectionNames,part,line, &
fileContent)
use IO, only: &
IO_intOut
character(len=64), allocatable, dimension(:), intent(out) :: sectionNames
type(tPartitionedStringList), allocatable, dimension(:), intent(inout) :: part
character(len=pStringLen), intent(inout) :: line
@ -298,8 +288,6 @@ end subroutine config_init
!> @brief deallocates the linked lists that store the content of the configuration files
!--------------------------------------------------------------------------------------------------
subroutine config_deallocate(what)
use IO, only: &
IO_error
character(len=*), intent(in) :: what

338
src/crystallite.f90
View File

@ -9,36 +9,43 @@
!--------------------------------------------------------------------------------------------------
module crystallite
use prec, only: &
pReal, &
pStringLen
use rotations, only: &
rotation
use FEsolving, only: &
FEsolving_execElem, &
FEsolving_execIP
use material, only: &
homogenization_Ngrains
use prec
use IO
use config
use debug
use numerics
use rotations
use math
use mesh
use FEsolving
use material
use constitutive
use lattice
use future
use plastic_nonlocal
#if defined(PETSc) || defined(DAMASK_HDF5)
use HDF5_utilities
use results
#endif
implicit none
private
character(len=64), dimension(:,:), allocatable, private :: &
character(len=64), dimension(:,:), allocatable :: &
crystallite_output !< name of each post result output
integer, public, protected :: &
crystallite_maxSizePostResults !< description not available
integer, dimension(:), allocatable, public, protected :: &
crystallite_sizePostResults !< description not available
integer, dimension(:,:), allocatable, private :: &
integer, dimension(:,:), allocatable :: &
crystallite_sizePostResult !< description not available
real(pReal), dimension(:,:,:), allocatable, public :: &
crystallite_dt !< requested time increment of each grain
real(pReal), dimension(:,:,:), allocatable, private :: &
real(pReal), dimension(:,:,:), allocatable :: &
crystallite_subdt, & !< substepped time increment of each grain
crystallite_subFrac, & !< already calculated fraction of increment
crystallite_subStep !< size of next integration step
type(rotation), dimension(:,:,:), allocatable, private :: &
type(rotation), dimension(:,:,:), allocatable :: &
crystallite_orientation, & !< orientation
crystallite_orientation0 !< initial orientation
real(pReal), dimension(:,:,:,:,:), allocatable, public, protected :: &
@ -63,7 +70,7 @@ module crystallite
crystallite_Li, & !< current intermediate velocitiy grad (end of converged time step)
crystallite_Li0, & !< intermediate velocitiy grad at start of FE inc
crystallite_partionedLi0 !< intermediate velocity grad at start of homog inc
real(pReal), dimension(:,:,:,:,:), allocatable, private :: &
real(pReal), dimension(:,:,:,:,:), allocatable :: &
crystallite_subS0, & !< 2nd Piola-Kirchhoff stress vector at start of crystallite inc
crystallite_invFp, & !< inverse of current plastic def grad (end of converged time step)
crystallite_subFp0,& !< plastic def grad at start of crystallite inc
@ -77,7 +84,7 @@ module crystallite
crystallite_dPdF !< current individual dPdF per grain (end of converged time step)
logical, dimension(:,:,:), allocatable, public :: &
crystallite_requested !< used by upper level (homogenization) to request crystallite calculation
logical, dimension(:,:,:), allocatable, private :: &
logical, dimension(:,:,:), allocatable :: &
crystallite_converged, & !< convergence flag
crystallite_todo, & !< flag to indicate need for further computation
crystallite_localPlasticity !< indicates this grain to have purely local constitutive law
@ -86,7 +93,6 @@ module crystallite
enumerator :: undefined_ID, &
phase_ID, &
texture_ID, &
volume_ID, &
orientation_ID, &
grainrotation_ID, &
defgrad_ID, &
@ -101,16 +107,16 @@ module crystallite
neighboringip_ID, &
neighboringelement_ID
end enum
integer(kind(undefined_ID)),dimension(:,:), allocatable, private :: &
integer(kind(undefined_ID)),dimension(:,:), allocatable :: &
crystallite_outputID !< ID of each post result output
type, private :: tOutput !< new requested output (per phase)
type :: tOutput !< new requested output (per phase)
character(len=65536), allocatable, dimension(:) :: &
label
end type tOutput
type(tOutput), allocatable, dimension(:), private :: output_constituent
type(tOutput), allocatable, dimension(:) :: output_constituent
type, private :: tNumerics
type :: tNumerics
integer :: &
iJacoLpresiduum, & !< frequency of Jacobian update of residuum in Lp
nState, & !< state loop limit
@ -138,15 +144,6 @@ module crystallite
crystallite_push33ToRef, &
crystallite_postResults, &
crystallite_results
private :: &
integrateStress, &
integrateState, &
integrateStateFPI, &
integrateStateEuler, &
integrateStateAdaptiveEuler, &
integrateStateRK4, &
integrateStateRKCK45, &
stateJump
contains
@ -155,39 +152,6 @@ contains
!> @brief allocates and initialize per grain variables
!--------------------------------------------------------------------------------------------------
subroutine crystallite_init
#ifdef DEBUG
use debug, only: &
debug_info, &
debug_reset, &
debug_level, &
debug_crystallite, &
debug_levelBasic
#endif
use numerics, only: &
numerics_integrator, &
worldrank, &
usePingPong
use math, only: &
math_I3, &
math_EulerToR, &
math_inv33
use mesh, only: &
theMesh, &
mesh_element
use IO, only: &
IO_stringValue, &
IO_write_jobFile, &
IO_error
use material
use config, only: &
config_deallocate, &
config_crystallite, &
config_numerics, &
config_phase, &
crystallite_name
use constitutive, only: &
constitutive_initialFi, &
constitutive_microstructure ! derived (shortcut) quantities of given state
integer, parameter :: FILEUNIT=434
logical, dimension(:,:), allocatable :: devNull
@ -321,8 +285,6 @@ subroutine crystallite_init
crystallite_outputID(o,c) = phase_ID
case ('texture') outputName
crystallite_outputID(o,c) = texture_ID
case ('volume') outputName
crystallite_outputID(o,c) = volume_ID
case ('orientation') outputName
crystallite_outputID(o,c) = orientation_ID
case ('grainrotation') outputName
@ -371,7 +333,7 @@ subroutine crystallite_init
do r = 1,size(config_crystallite)
do o = 1,crystallite_Noutput(r)
select case(crystallite_outputID(o,r))
case(phase_ID,texture_ID,volume_ID)
case(phase_ID,texture_ID)
mySize = 1
case(orientation_ID,grainrotation_ID)
mySize = 4
@ -478,34 +440,6 @@ end subroutine crystallite_init
!> @brief calculate stress (P)
!--------------------------------------------------------------------------------------------------
function crystallite_stress(dummyArgumentToPreventInternalCompilerErrorWithGCC)
use prec, only: &
tol_math_check, &
dNeq0
#ifdef DEBUG
use debug, only: &
debug_level, &
debug_crystallite, &
debug_levelBasic, &
debug_levelExtensive, &
debug_levelSelective, &
debug_e, &
debug_i, &
debug_g
#endif
use IO, only: &
IO_warning, &
IO_error
use math, only: &
math_inv33
use mesh, only: &
theMesh, &
mesh_element
use material, only: &
homogenization_Ngrains, &
plasticState, &
sourceState, &
phase_Nsources, &
phaseAt, phasememberAt
logical, dimension(theMesh%elem%nIPs,theMesh%Nelems) :: crystallite_stress
real(pReal), intent(in), optional :: &
@ -746,30 +680,6 @@ end function crystallite_stress
!> @brief calculate tangent (dPdF)
!--------------------------------------------------------------------------------------------------
subroutine crystallite_stressTangent
use prec, only: &
tol_math_check, &
dNeq0
use IO, only: &
IO_warning, &
IO_error
use math, only: &
math_inv33, &
math_identity2nd, &
math_3333to99, &
math_99to3333, &
math_I3, &
math_mul3333xx3333, &
math_mul33xx33, &
math_invert2, &
math_det33
use mesh, only: &
mesh_element
use material, only: &
homogenization_Ngrains
use constitutive, only: &
constitutive_SandItsTangents, &
constitutive_LpAndItsTangents, &
constitutive_LiAndItsTangents
integer :: &
c, & !< counter in integration point component loop
@ -910,19 +820,6 @@ end subroutine crystallite_stressTangent
!> @brief calculates orientations
!--------------------------------------------------------------------------------------------------
subroutine crystallite_orientations
use math, only: &
math_rotationalPart33, &
math_RtoQ
use material, only: &
plasticState, &
material_phase, &
homogenization_Ngrains
use mesh, only: &
mesh_element
use lattice, only: &
lattice_qDisorientation
use plastic_nonlocal, only: &
plastic_nonlocal_updateCompatibility
integer &
c, & !< counter in integration point component loop
@ -979,28 +876,6 @@ end function crystallite_push33ToRef
!> @brief return results of particular grain
!--------------------------------------------------------------------------------------------------
function crystallite_postResults(ipc, ip, el)
use math, only: &
math_det33, &
math_I3, &
inDeg
use mesh, only: &
theMesh, &
mesh_element, &
mesh_ipVolume, &
mesh_ipNeighborhood
use material, only: &
plasticState, &
sourceState, &
microstructure_crystallite, &
crystallite_Noutput, &
material_phase, &
material_texture, &
homogenization_Ngrains
use constitutive, only: &
constitutive_homogenizedC, &
constitutive_postResults
use rotations, only: &
rotation
integer, intent(in):: &
el, & !< element index
@ -1036,11 +911,6 @@ function crystallite_postResults(ipc, ip, el)
case (texture_ID)
mySize = 1
crystallite_postResults(c+1) = real(material_texture(ipc,ip,el),pReal) ! textureID of grain
case (volume_ID)
mySize = 1
detF = math_det33(crystallite_partionedF(1:3,1:3,ipc,ip,el)) ! V_current = det(F) * V_reference
crystallite_postResults(c+1) = detF * mesh_ipVolume(ip,el) &
/ real(homogenization_Ngrains(mesh_element(3,el)),pReal) ! grain volume (not fraction but absolute)
case (orientation_ID)
mySize = 4
crystallite_postResults(c+1:c+mySize) = crystallite_orientation(ipc,ip,el)%asQuaternion()
@ -1118,16 +988,9 @@ end function crystallite_postResults
!--------------------------------------------------------------------------------------------------
subroutine crystallite_results
#if defined(PETSc) || defined(DAMASK_HDF5)
use lattice
use results
use HDF5_utilities
use rotations
use config, only: &
config_name_phase => phase_name ! anticipate logical name
use material, only: &
material_phase_plasticity_type => phase_plasticity
integer :: p,o
real(pReal), allocatable, dimension(:,:,:) :: selected_tensors
type(rotation), allocatable, dimension(:) :: selected_rotations
@ -1267,33 +1130,6 @@ end subroutine crystallite_results
!> intermediate acceleration of the Newton-Raphson correction
!--------------------------------------------------------------------------------------------------
logical function integrateStress(ipc,ip,el,timeFraction)
use, intrinsic :: &
IEEE_arithmetic
use prec, only: tol_math_check, &
dEq0
#ifdef DEBUG
use debug, only: debug_level, &
debug_e, &
debug_i, &
debug_g, &
debug_crystallite, &
debug_levelBasic, &
debug_levelExtensive, &
debug_levelSelective
#endif
use constitutive, only: constitutive_LpAndItsTangents, &
constitutive_LiAndItsTangents, &
constitutive_SandItsTangents
use math, only: math_mul33xx33, &
math_mul3333xx3333, &
math_inv33, &
math_det33, &
math_I3, &
math_identity2nd, &
math_3333to99, &
math_33to9, &
math_9to33
integer, intent(in):: el, & ! element index
ip, & ! integration point index
@ -1693,27 +1529,6 @@ end function integrateStress
!> using Fixed Point Iteration to adapt the stepsize
!--------------------------------------------------------------------------------------------------
subroutine integrateStateFPI
#ifdef DEBUG
use debug, only: debug_level, &
debug_e, &
debug_i, &
debug_g, &
debug_crystallite, &
debug_levelBasic, &
debug_levelExtensive, &
debug_levelSelective
#endif
use mesh, only: &
mesh_element
use material, only: &
plasticState, &
sourceState, &
phaseAt, phasememberAt, &
phase_Nsources, &
homogenization_Ngrains
use constitutive, only: &
constitutive_plasticity_maxSizeDotState, &
constitutive_source_maxSizeDotState
integer :: &
NiterationState, & !< number of iterations in state loop
@ -1901,8 +1716,6 @@ end subroutine integrateStateFPI
!> @brief integrate state with 1st order explicit Euler method
!--------------------------------------------------------------------------------------------------
subroutine integrateStateEuler
use material, only: &
plasticState
call update_dotState(1.0_pReal)
call update_state(1.0_pReal)
@ -1919,19 +1732,6 @@ end subroutine integrateStateEuler
!> @brief integrate stress, state with 1st order Euler method with adaptive step size
!--------------------------------------------------------------------------------------------------
subroutine integrateStateAdaptiveEuler
use mesh, only: &
theMesh, &
mesh_element
use material, only: &
homogenization_Ngrains, &
plasticState, &
sourceState, &
phaseAt, phasememberAt, &
phase_Nsources, &
homogenization_maxNgrains
use constitutive, only: &
constitutive_plasticity_maxSizeDotState, &
constitutive_source_maxSizeDotState
integer :: &
e, & ! element index in element loop
@ -2025,14 +1825,6 @@ end subroutine integrateStateAdaptiveEuler
! ToDo: This is totally BROKEN: RK4dotState is never used!!!
!--------------------------------------------------------------------------------------------------
subroutine integrateStateRK4
use mesh, only: &
mesh_element
use material, only: &
homogenization_Ngrains, &
plasticState, &
sourceState, &
phase_Nsources, &
phaseAt, phasememberAt
real(pReal), dimension(4), parameter :: &
TIMESTEPFRACTION = [0.5_pReal, 0.5_pReal, 1.0_pReal, 1.0_pReal] ! factor giving the fraction of the original timestep used for Runge Kutta Integration
@ -2092,19 +1884,6 @@ end subroutine integrateStateRK4
!> adaptive step size (use 5th order solution to advance = "local extrapolation")
!--------------------------------------------------------------------------------------------------
subroutine integrateStateRKCK45
use mesh, only: &
mesh_element, &
theMesh
use material, only: &
homogenization_Ngrains, &
plasticState, &
sourceState, &
phase_Nsources, &
phaseAt, phasememberAt, &
homogenization_maxNgrains
use constitutive, only: &
constitutive_plasticity_maxSizeDotState, &
constitutive_source_maxSizeDotState
real(pReal), dimension(5,5), parameter :: &
A = reshape([&
@ -2287,8 +2066,6 @@ end subroutine nonlocalConvergenceCheck
!> @details: For explicitEuler, RK4 and RKCK45, adaptive Euler and FPI have their on criteria
!--------------------------------------------------------------------------------------------------
subroutine setConvergenceFlag
use mesh, only: &
mesh_element
integer :: &
e, & !< element index in element loop
@ -2327,8 +2104,6 @@ end subroutine setConvergenceFlag
!> @brief Standard forwarding of state as state = state0 + dotState * (delta t)
!--------------------------------------------------------------------------------------------------
subroutine update_stress(timeFraction)
use mesh, only: &
mesh_element
real(pReal), intent(in) :: &
timeFraction
@ -2360,8 +2135,6 @@ end subroutine update_stress
!> @brief tbd
!--------------------------------------------------------------------------------------------------
subroutine update_dependentState
use mesh, only: &
mesh_element
use constitutive, only: &
constitutive_dependentState => constitutive_microstructure
@ -2387,13 +2160,6 @@ end subroutine update_dependentState
!> @brief Standard forwarding of state as state = state0 + dotState * (delta t)
!--------------------------------------------------------------------------------------------------
subroutine update_state(timeFraction)
use material, only: &
plasticState, &
sourceState, &
phase_Nsources, &
phaseAt, phasememberAt
use mesh, only: &
mesh_element
real(pReal), intent(in) :: &
timeFraction
@ -2435,17 +2201,6 @@ end subroutine update_state
!> if NaN occurs, crystallite_todo is set to FALSE. Any NaN in a nonlocal propagates to all others
!--------------------------------------------------------------------------------------------------
subroutine update_dotState(timeFraction)
use, intrinsic :: &
IEEE_arithmetic
use material, only: &
plasticState, &
sourceState, &
phaseAt, phasememberAt, &
phase_Nsources
use mesh, only: &
mesh_element
use constitutive, only: &
constitutive_collectDotState
real(pReal), intent(in) :: &
timeFraction
@ -2492,19 +2247,7 @@ end subroutine update_DotState
subroutine update_deltaState
use, intrinsic :: &
IEEE_arithmetic
use prec, only: &
dNeq0
use mesh, only: &
mesh_element
use material, only: &
plasticState, &
sourceState, &
phase_Nsources, &
phaseAt, phasememberAt
use constitutive, only: &
constitutive_collectDeltaState
integer :: &
e, & !< element index in element loop
i, & !< integration point index in ip loop
@ -2569,29 +2312,6 @@ end subroutine update_deltaState
!> returns true, if state jump was successfull or not needed. false indicates NaN in delta state
!--------------------------------------------------------------------------------------------------
logical function stateJump(ipc,ip,el)
use, intrinsic :: &
IEEE_arithmetic
use prec, only: &
dNeq0
#ifdef DEBUG
use debug, only: &
debug_e, &
debug_i, &
debug_g, &
debug_level, &
debug_crystallite, &
debug_levelExtensive, &
debug_levelSelective
#endif
use material, only: &
plasticState, &
sourceState, &
phase_Nsources, &
phaseAt, phasememberAt
use mesh, only: &
mesh_element
use constitutive, only: &
constitutive_collectDeltaState
integer, intent(in):: &
el, & ! element index

57
src/damage_local.f90
View File

@ -4,9 +4,13 @@
!--------------------------------------------------------------------------------------------------
module damage_local
use prec
use material
use numerics
use config
implicit none
private
integer, dimension(:,:), allocatable, target, public :: &
damage_local_sizePostResult !< size of each post result output
@ -20,23 +24,22 @@ module damage_local
enumerator :: undefined_ID, &
damage_ID
end enum
integer(kind(undefined_ID)), dimension(:,:), allocatable, private :: &
integer(kind(undefined_ID)), dimension(:,:), allocatable :: &
damage_local_outputID !< ID of each post result output
type, private :: tParameters
type :: tParameters
integer(kind(undefined_ID)), dimension(:), allocatable :: &
outputID
end type tParameters
type(tparameters), dimension(:), allocatable, private :: &
type(tparameters), dimension(:), allocatable :: &
param
public :: &
damage_local_init, &
damage_local_updateState, &
damage_local_postResults
private :: &
damage_local_getSourceAndItsTangent
contains
@ -45,23 +48,8 @@ contains
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine damage_local_init
use material, only: &
damage_type, &
damage_typeInstance, &
homogenization_Noutput, &
DAMAGE_local_label, &
DAMAGE_local_ID, &
material_homogenizationAt, &
mappingHomogenization, &
damageState, &
damageMapping, &
damage, &
damage_initialPhi
use config, only: &
config_homogenization
integer :: maxNinstance,homog,instance,o,i
integer :: maxNinstance,homog,instance,i
integer :: sizeState
integer :: NofMyHomog, h
integer(kind(undefined_ID)) :: &
@ -72,7 +60,7 @@ subroutine damage_local_init
write(6,'(/,a)') ' <<<+- damage_'//DAMAGE_local_label//' init -+>>>'
maxNinstance = int(count(damage_type == DAMAGE_local_ID),pInt)
maxNinstance = count(damage_type == DAMAGE_local_ID)
if (maxNinstance == 0) return
allocate(damage_local_sizePostResult (maxval(homogenization_Noutput),maxNinstance),source=0)
@ -135,14 +123,6 @@ end subroutine damage_local_init
!> @brief calculates local change in damage field
!--------------------------------------------------------------------------------------------------
function damage_local_updateState(subdt, ip, el)
use numerics, only: &
residualStiffness, &
err_damage_tolAbs, &
err_damage_tolRel
use material, only: &
material_homogenizationAt, &
mappingHomogenization, &
damageState
integer, intent(in) :: &
ip, & !< integration point number
@ -177,17 +157,6 @@ end function damage_local_updateState
!> @brief calculates homogenized local damage driving forces
!--------------------------------------------------------------------------------------------------
subroutine damage_local_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ip, el)
use material, only: &
homogenization_Ngrains, &
material_homogenizationAt, &
phaseAt, &
phasememberAt, &
phase_source, &
phase_Nsources, &
SOURCE_damage_isoBrittle_ID, &
SOURCE_damage_isoDuctile_ID, &
SOURCE_damage_anisoBrittle_ID, &
SOURCE_damage_anisoDuctile_ID
use source_damage_isoBrittle, only: &
source_damage_isobrittle_getRateAndItsTangent
use source_damage_isoDuctile, only: &
@ -244,15 +213,11 @@ subroutine damage_local_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ip, el
end subroutine damage_local_getSourceAndItsTangent
!--------------------------------------------------------------------------------------------------
!> @brief return array of damage results
!--------------------------------------------------------------------------------------------------
function damage_local_postResults(ip,el)
use material, only: &
material_homogenizationAt, &
damage_typeInstance, &
damageMapping, &
damage
integer, intent(in) :: &
ip, & !< integration point

16
src/damage_none.f90
View File

@ -3,6 +3,8 @@
!> @brief material subroutine for constant damage field
!--------------------------------------------------------------------------------------------------
module damage_none
use config
use material
implicit none
private
@ -15,18 +17,8 @@ contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all neccessary fields, reads information from material configuration file
!--------------------------------------------------------------------------------------------------
subroutine damage_none_init()
use config, only: &
config_homogenization
use material, only: &
damage_initialPhi, &
damage, &
damage_type, &
material_homogenizationAt, &
damageState, &
DAMAGE_NONE_LABEL, &
DAMAGE_NONE_ID
subroutine damage_none_init
integer :: &
homog, &
NofMyHomog

450
src/damage_nonlocal.f90
View File

@ -4,39 +4,50 @@
!> @details to be done
!--------------------------------------------------------------------------------------------------
module damage_nonlocal
use prec
use prec
use material
use numerics
use config
use crystallite
use lattice
use mesh
use source_damage_isoBrittle
use source_damage_isoDuctile
use source_damage_anisoBrittle
use source_damage_anisoDuctile
implicit none
private
integer, dimension(:,:), allocatable, target, public :: &
damage_nonlocal_sizePostResult !< size of each post result output
implicit none
private
integer, dimension(:,:), allocatable, target, public :: &
damage_nonlocal_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: &
damage_nonlocal_output !< name of each post result output
integer, dimension(:), allocatable, target, public :: &
damage_nonlocal_Noutput !< number of outputs per instance of this damage
character(len=64), dimension(:,:), allocatable, target, public :: &
damage_nonlocal_output !< name of each post result output
integer, dimension(:), allocatable, target, public :: &
damage_nonlocal_Noutput !< number of outputs per instance of this damage
enum, bind(c)
enumerator :: undefined_ID, &
damage_ID
end enum
enum, bind(c)
enumerator :: undefined_ID, &
damage_ID
end enum
type, private :: tParameters
integer(kind(undefined_ID)), dimension(:), allocatable :: &
outputID
end type tParameters
type(tparameters), dimension(:), allocatable, private :: &
param
type :: tParameters
integer(kind(undefined_ID)), dimension(:), allocatable :: &
outputID
end type tParameters
type(tparameters), dimension(:), allocatable :: &
param
public :: &
damage_nonlocal_init, &
damage_nonlocal_getSourceAndItsTangent, &
damage_nonlocal_getDiffusion33, &
damage_nonlocal_getMobility, &
damage_nonlocal_putNonLocalDamage, &
damage_nonlocal_postResults
public :: &
damage_nonlocal_init, &
damage_nonlocal_getSourceAndItsTangent, &
damage_nonlocal_getDiffusion33, &
damage_nonlocal_getMobility, &
damage_nonlocal_putNonLocalDamage, &
damage_nonlocal_postResults
contains
@ -45,283 +56,228 @@ contains
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine damage_nonlocal_init
use material, only: &
damage_type, &
damage_typeInstance, &
homogenization_Noutput, &
DAMAGE_nonlocal_label, &
DAMAGE_nonlocal_ID, &
material_homogenizationAt, &
mappingHomogenization, &
damageState, &
damageMapping, &
damage, &
damage_initialPhi
use config, only: &
config_homogenization
integer :: maxNinstance,homog,instance,o,i
integer :: sizeState
integer :: NofMyHomog, h
integer(kind(undefined_ID)) :: &
outputID
character(len=65536), dimension(0), parameter :: emptyStringArray = [character(len=65536)::]
character(len=65536), dimension(:), allocatable :: &
outputs
integer :: maxNinstance,homog,instance,o,i
integer :: sizeState
integer :: NofMyHomog, h
integer(kind(undefined_ID)) :: &
outputID
character(len=65536), dimension(0), parameter :: emptyStringArray = [character(len=65536)::]
character(len=65536), dimension(:), allocatable :: &
outputs
write(6,'(/,a)') ' <<<+- damage_'//DAMAGE_nonlocal_label//' init -+>>>'
maxNinstance = int(count(damage_type == DAMAGE_nonlocal_ID))
if (maxNinstance == 0) return
allocate(damage_nonlocal_sizePostResult (maxval(homogenization_Noutput),maxNinstance),source=0)
allocate(damage_nonlocal_output (maxval(homogenization_Noutput),maxNinstance))
damage_nonlocal_output = ''
allocate(damage_nonlocal_Noutput (maxNinstance), source=0)
allocate(param(maxNinstance))
write(6,'(/,a)') ' <<<+- damage_'//DAMAGE_nonlocal_label//' init -+>>>'
do h = 1, size(damage_type)
if (damage_type(h) /= DAMAGE_NONLOCAL_ID) cycle
associate(prm => param(damage_typeInstance(h)), &
config => config_homogenization(h))
instance = damage_typeInstance(h)
outputs = config%getStrings('(output)',defaultVal=emptyStringArray)
allocate(prm%outputID(0))
maxNinstance = count(damage_type == DAMAGE_nonlocal_ID)
if (maxNinstance == 0) return
allocate(damage_nonlocal_sizePostResult (maxval(homogenization_Noutput),maxNinstance),source=0)
allocate(damage_nonlocal_output (maxval(homogenization_Noutput),maxNinstance))
damage_nonlocal_output = ''
allocate(damage_nonlocal_Noutput (maxNinstance), source=0)
allocate(param(maxNinstance))
do i=1, size(outputs)
outputID = undefined_ID
select case(outputs(i))
case ('damage')
damage_nonlocal_output(i,damage_typeInstance(h)) = outputs(i)
damage_nonlocal_Noutput(instance) = damage_nonlocal_Noutput(instance) + 1
damage_nonlocal_sizePostResult(i,damage_typeInstance(h)) = 1
prm%outputID = [prm%outputID , damage_ID]
end select
enddo
do h = 1, size(damage_type)
if (damage_type(h) /= DAMAGE_NONLOCAL_ID) cycle
associate(prm => param(damage_typeInstance(h)), &
config => config_homogenization(h))
instance = damage_typeInstance(h)
outputs = config%getStrings('(output)',defaultVal=emptyStringArray)
allocate(prm%outputID(0))
do i=1, size(outputs)
outputID = undefined_ID
select case(outputs(i))
case ('damage')
damage_nonlocal_output(i,damage_typeInstance(h)) = outputs(i)
damage_nonlocal_Noutput(instance) = damage_nonlocal_Noutput(instance) + 1
damage_nonlocal_sizePostResult(i,damage_typeInstance(h)) = 1
prm%outputID = [prm%outputID , damage_ID]
end select
enddo
homog = h
homog = h
NofMyHomog = count(material_homogenizationAt == homog)
instance = damage_typeInstance(homog)
NofMyHomog = count(material_homogenizationAt == homog)
instance = damage_typeInstance(homog)
! allocate state arrays
sizeState = 1
damageState(homog)%sizeState = sizeState
damageState(homog)%sizePostResults = sum(damage_nonlocal_sizePostResult(:,instance))
allocate(damageState(homog)%state0 (sizeState,NofMyHomog), source=damage_initialPhi(homog))
allocate(damageState(homog)%subState0(sizeState,NofMyHomog), source=damage_initialPhi(homog))
allocate(damageState(homog)%state (sizeState,NofMyHomog), source=damage_initialPhi(homog))
! allocate state arrays
sizeState = 1
damageState(homog)%sizeState = sizeState
damageState(homog)%sizePostResults = sum(damage_nonlocal_sizePostResult(:,instance))
allocate(damageState(homog)%state0 (sizeState,NofMyHomog), source=damage_initialPhi(homog))
allocate(damageState(homog)%subState0(sizeState,NofMyHomog), source=damage_initialPhi(homog))
allocate(damageState(homog)%state (sizeState,NofMyHomog), source=damage_initialPhi(homog))
nullify(damageMapping(homog)%p)
damageMapping(homog)%p => mappingHomogenization(1,:,:)
deallocate(damage(homog)%p)
damage(homog)%p => damageState(homog)%state(1,:)
end associate
enddo
nullify(damageMapping(homog)%p)
damageMapping(homog)%p => mappingHomogenization(1,:,:)
deallocate(damage(homog)%p)
damage(homog)%p => damageState(homog)%state(1,:)
end associate
enddo
end subroutine damage_nonlocal_init
!--------------------------------------------------------------------------------------------------
!> @brief calculates homogenized damage driving forces
!--------------------------------------------------------------------------------------------------
subroutine damage_nonlocal_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ip, el)
use material, only: &
homogenization_Ngrains, &
material_homogenizationAt, &
phaseAt, &
phasememberAt, &
phase_source, &
phase_Nsources, &
SOURCE_damage_isoBrittle_ID, &
SOURCE_damage_isoDuctile_ID, &
SOURCE_damage_anisoBrittle_ID, &
SOURCE_damage_anisoDuctile_ID
use source_damage_isoBrittle, only: &
source_damage_isobrittle_getRateAndItsTangent
use source_damage_isoDuctile, only: &
source_damage_isoductile_getRateAndItsTangent
use source_damage_anisoBrittle, only: &
source_damage_anisobrittle_getRateAndItsTangent
use source_damage_anisoDuctile, only: &
source_damage_anisoductile_getRateAndItsTangent
integer, intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
phi
integer :: &
phase, &
grain, &
source, &
constituent
real(pReal) :: &
phiDot, dPhiDot_dPhi, localphiDot, dLocalphiDot_dPhi
integer, intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
phi
integer :: &
phase, &
grain, &
source, &
constituent
real(pReal) :: &
phiDot, dPhiDot_dPhi, localphiDot, dLocalphiDot_dPhi
phiDot = 0.0_pReal
dPhiDot_dPhi = 0.0_pReal
do grain = 1, homogenization_Ngrains(material_homogenizationAt(el))
phase = phaseAt(grain,ip,el)
constituent = phasememberAt(grain,ip,el)
do source = 1, phase_Nsources(phase)
select case(phase_source(source,phase))
case (SOURCE_damage_isoBrittle_ID)
call source_damage_isobrittle_getRateAndItsTangent (localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
phiDot = 0.0_pReal
dPhiDot_dPhi = 0.0_pReal
do grain = 1, homogenization_Ngrains(material_homogenizationAt(el))
phase = phaseAt(grain,ip,el)
constituent = phasememberAt(grain,ip,el)
do source = 1, phase_Nsources(phase)
select case(phase_source(source,phase))
case (SOURCE_damage_isoBrittle_ID)
call source_damage_isobrittle_getRateAndItsTangent (localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
case (SOURCE_damage_isoDuctile_ID)
call source_damage_isoductile_getRateAndItsTangent (localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
case (SOURCE_damage_isoDuctile_ID)
call source_damage_isoductile_getRateAndItsTangent (localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
case (SOURCE_damage_anisoBrittle_ID)
call source_damage_anisobrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
case (SOURCE_damage_anisoBrittle_ID)
call source_damage_anisobrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
case (SOURCE_damage_anisoDuctile_ID)
call source_damage_anisoductile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
case (SOURCE_damage_anisoDuctile_ID)
call source_damage_anisoductile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
case default
localphiDot = 0.0_pReal
dLocalphiDot_dPhi = 0.0_pReal
case default
localphiDot = 0.0_pReal
dLocalphiDot_dPhi = 0.0_pReal
end select
phiDot = phiDot + localphiDot
dPhiDot_dPhi = dPhiDot_dPhi + dLocalphiDot_dPhi
enddo
enddo
phiDot = phiDot/real(homogenization_Ngrains(material_homogenizationAt(el)),pReal)
dPhiDot_dPhi = dPhiDot_dPhi/real(homogenization_Ngrains(material_homogenizationAt(el)),pReal)
end select
phiDot = phiDot + localphiDot
dPhiDot_dPhi = dPhiDot_dPhi + dLocalphiDot_dPhi
enddo
enddo
phiDot = phiDot/real(homogenization_Ngrains(material_homogenizationAt(el)),pReal)
dPhiDot_dPhi = dPhiDot_dPhi/real(homogenization_Ngrains(material_homogenizationAt(el)),pReal)
end subroutine damage_nonlocal_getSourceAndItsTangent
!--------------------------------------------------------------------------------------------------
!> @brief returns homogenized non local damage diffusion tensor in reference configuration
!--------------------------------------------------------------------------------------------------
function damage_nonlocal_getDiffusion33(ip,el)
use numerics, only: &
charLength
use lattice, only: &
lattice_DamageDiffusion33
use material, only: &
homogenization_Ngrains, &
material_phase, &
material_homogenizationAt
use crystallite, only: &
crystallite_push33ToRef
integer, intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), dimension(3,3) :: &
damage_nonlocal_getDiffusion33
integer :: &
homog, &
grain
homog = material_homogenizationAt(el)
damage_nonlocal_getDiffusion33 = 0.0_pReal
do grain = 1, homogenization_Ngrains(homog)
damage_nonlocal_getDiffusion33 = damage_nonlocal_getDiffusion33 + &
crystallite_push33ToRef(grain,ip,el,lattice_DamageDiffusion33(1:3,1:3,material_phase(grain,ip,el)))
enddo
integer, intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), dimension(3,3) :: &
damage_nonlocal_getDiffusion33
integer :: &
homog, &
grain
homog = material_homogenizationAt(el)
damage_nonlocal_getDiffusion33 = 0.0_pReal
do grain = 1, homogenization_Ngrains(homog)
damage_nonlocal_getDiffusion33 = damage_nonlocal_getDiffusion33 + &
crystallite_push33ToRef(grain,ip,el,lattice_DamageDiffusion33(1:3,1:3,material_phase(grain,ip,el)))
enddo
damage_nonlocal_getDiffusion33 = &
charLength**2*damage_nonlocal_getDiffusion33/real(homogenization_Ngrains(homog),pReal)
damage_nonlocal_getDiffusion33 = &
charLength**2*damage_nonlocal_getDiffusion33/real(homogenization_Ngrains(homog),pReal)
end function damage_nonlocal_getDiffusion33
!--------------------------------------------------------------------------------------------------
!> @brief Returns homogenized nonlocal damage mobility
!--------------------------------------------------------------------------------------------------
real(pReal) function damage_nonlocal_getMobility(ip,el)
use mesh, only: &
mesh_element
use lattice, only: &
lattice_damageMobility
use material, only: &
material_phase, &
homogenization_Ngrains
integer, intent(in) :: &
ip, & !< integration point number
el !< element number
integer :: &
ipc
damage_nonlocal_getMobility = 0.0_pReal
do ipc = 1, homogenization_Ngrains(mesh_element(3,el))
damage_nonlocal_getMobility = damage_nonlocal_getMobility + lattice_DamageMobility(material_phase(ipc,ip,el))
enddo
integer, intent(in) :: &
ip, & !< integration point number
el !< element number
integer :: &
ipc
damage_nonlocal_getMobility = 0.0_pReal
do ipc = 1, homogenization_Ngrains(mesh_element(3,el))
damage_nonlocal_getMobility = damage_nonlocal_getMobility + lattice_DamageMobility(material_phase(ipc,ip,el))
enddo
damage_nonlocal_getMobility = damage_nonlocal_getMobility/&
real(homogenization_Ngrains(mesh_element(3,el)),pReal)
damage_nonlocal_getMobility = damage_nonlocal_getMobility/&
real(homogenization_Ngrains(mesh_element(3,el)),pReal)
end function damage_nonlocal_getMobility
!--------------------------------------------------------------------------------------------------
!> @brief updated nonlocal damage field with solution from damage phase field PDE
!--------------------------------------------------------------------------------------------------
subroutine damage_nonlocal_putNonLocalDamage(phi,ip,el)
use material, only: &
material_homogenizationAt, &
damageMapping, &
damage
integer, intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
phi
integer :: &
homog, &
offset
homog = material_homogenizationAt(el)
offset = damageMapping(homog)%p(ip,el)
damage(homog)%p(offset) = phi
integer, intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
phi
integer :: &
homog, &
offset
homog = material_homogenizationAt(el)
offset = damageMapping(homog)%p(ip,el)
damage(homog)%p(offset) = phi
end subroutine damage_nonlocal_putNonLocalDamage
!--------------------------------------------------------------------------------------------------
!> @brief return array of damage results
!--------------------------------------------------------------------------------------------------
function damage_nonlocal_postResults(ip,el)
use material, only: &
material_homogenizationAt, &
damage_typeInstance, &
damageMapping, &
damage
integer, intent(in) :: &
ip, & !< integration point
el !< element
real(pReal), dimension(sum(damage_nonlocal_sizePostResult(:,damage_typeInstance(material_homogenizationAt(el))))) :: &
damage_nonlocal_postResults
integer, intent(in) :: &
ip, & !< integration point
el !< element
real(pReal), dimension(sum(damage_nonlocal_sizePostResult(:,damage_typeInstance(material_homogenizationAt(el))))) :: &
damage_nonlocal_postResults
integer :: &
instance, homog, offset, o, c
homog = material_homogenizationAt(el)
offset = damageMapping(homog)%p(ip,el)
instance = damage_typeInstance(homog)
associate(prm => param(instance))
c = 0
integer :: &
instance, homog, offset, o, c
homog = material_homogenizationAt(el)
offset = damageMapping(homog)%p(ip,el)
instance = damage_typeInstance(homog)
associate(prm => param(instance))
c = 0
outputsLoop: do o = 1,size(prm%outputID)
select case(prm%outputID(o))
case (damage_ID)
damage_nonlocal_postResults(c+1) = damage(homog)%p(offset)
c = c + 1
end select
enddo outputsLoop
outputsLoop: do o = 1,size(prm%outputID)
select case(prm%outputID(o))
case (damage_ID)
damage_nonlocal_postResults(c+1) = damage(homog)%p(offset)
c = c + 1
end select
enddo outputsLoop
end associate
end associate
end function damage_nonlocal_postResults
end module damage_nonlocal

22
src/debug.f90
View File

@ -6,12 +6,12 @@
!> @brief Reading in and interpretating the debugging settings for the various modules
!--------------------------------------------------------------------------------------------------
module debug
use prec, only: &
pInt, &
pReal
use prec
use IO
implicit none
private
integer(pInt), parameter, public :: &
debug_LEVELSELECTIVE = 2_pInt**0_pInt, &
debug_LEVELBASIC = 2_pInt**1_pInt, &
@ -78,19 +78,7 @@ contains
!> @brief reads in parameters from debug.config and allocates arrays
!--------------------------------------------------------------------------------------------------
subroutine debug_init
use prec, only: &
pStringLen
use IO, only: &
IO_read_ASCII, &
IO_error, &
IO_isBlank, &
IO_stringPos, &
IO_stringValue, &
IO_lc, &
IO_floatValue, &
IO_intValue
implicit none
character(len=pStringLen), dimension(:), allocatable :: fileContent
integer :: i, what, j
@ -253,8 +241,6 @@ end subroutine debug_init
!--------------------------------------------------------------------------------------------------
subroutine debug_reset
implicit none
debug_stressMaxLocation = 0_pInt
debug_stressMinLocation = 0_pInt
debug_jacobianMaxLocation = 0_pInt
@ -272,8 +258,6 @@ end subroutine debug_reset
!--------------------------------------------------------------------------------------------------
subroutine debug_info
implicit none
!$OMP CRITICAL (write2out)
debugOutputCPFEM: if (iand(debug_level(debug_CPFEM),debug_LEVELBASIC) /= 0 &
.and. any(debug_stressMinLocation /= 0_pInt) &

52
src/geometry_plastic_nonlocal.f90 Normal file
View File

@ -0,0 +1,52 @@
!--------------------------------------------------------------------------------------------------
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @author Christoph Koords, Max-Planck-Institut für Eisenforschung GmbH
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Geometric information about the IP cells needed for the nonlocal
! plasticity model
!--------------------------------------------------------------------------------------------------
module geometry_plastic_nonlocal
use prec
implicit none
private
logical, dimension(3), public, parameter :: &
geometry_plastic_nonlocal_periodicSurface = .true. !< flag indicating periodic outer surfaces (used for fluxes) NEEDED?
integer, dimension(:,:,:,:), allocatable, public, protected :: &
geometry_plastic_nonlocal_IPneighborhood !< 6 or less neighboring IPs as [element_num, IP_index, neighbor_index that points to me]
real(pReal), dimension(:,:), allocatable, public, protected :: &
geometry_plastic_nonlocal_IPvolume !< volume associated with IP (initially!)
real(pReal), dimension(:,:,:), allocatable, public, protected :: &
geometry_plastic_nonlocal_IParea !< area of interface to neighboring IP (initially!)
real(pReal),dimension(:,:,:,:), allocatable, public, protected :: &
geometry_plastic_nonlocal_IPareaNormal !< area normal of interface to neighboring IP (initially!)
public :: &
geometry_plastic_nonlocal_set_IPneighborhood, &
geometry_plastic_nonlocal_set_IPvolume
contains
subroutine geometry_plastic_nonlocal_set_IPneighborhood(IPneighborhood)
integer, dimension(:,:,:,:), intent(in) :: IPneighborhood
geometry_plastic_nonlocal_IPneighborhood = IPneighborhood
end subroutine geometry_plastic_nonlocal_set_IPneighborhood
subroutine geometry_plastic_nonlocal_set_IPvolume(IPvolume)
real(pReal), dimension(:,:), intent(in) :: IPvolume
geometry_plastic_nonlocal_IPvolume = IPvolume
end subroutine geometry_plastic_nonlocal_set_IPvolume
end module geometry_plastic_nonlocal

29
src/grid/spectral_utilities.f90
View File

@ -196,7 +196,6 @@ subroutine utilities_init
grid3Offset, &
geomSize
implicit none
PetscErrorCode :: ierr
integer :: i, j, k, &
FFTW_planner_flag
@ -425,7 +424,6 @@ subroutine utilities_updateGamma(C,saveReference)
math_det33, &
math_invert2
implicit none
real(pReal), intent(in), dimension(3,3,3,3) :: C !< input stiffness to store as reference stiffness
logical , intent(in) :: saveReference !< save reference stiffness to file for restart
complex(pReal), dimension(3,3) :: temp33_complex, xiDyad_cmplx
@ -473,7 +471,6 @@ end subroutine utilities_updateGamma
!> @details Does an unweighted filtered FFT transform from real to complex
!--------------------------------------------------------------------------------------------------
subroutine utilities_FFTtensorForward
implicit none
call fftw_mpi_execute_dft_r2c(planTensorForth,tensorField_real,tensorField_fourier)
@ -485,7 +482,6 @@ end subroutine utilities_FFTtensorForward
!> @details Does an weighted inverse FFT transform from complex to real
!--------------------------------------------------------------------------------------------------
subroutine utilities_FFTtensorBackward
implicit none
call fftw_mpi_execute_dft_c2r(planTensorBack,tensorField_fourier,tensorField_real)
tensorField_real = tensorField_real * wgt ! normalize the result by number of elements
@ -497,7 +493,6 @@ end subroutine utilities_FFTtensorBackward
!> @details Does an unweighted filtered FFT transform from real to complex
!--------------------------------------------------------------------------------------------------
subroutine utilities_FFTscalarForward
implicit none
call fftw_mpi_execute_dft_r2c(planScalarForth,scalarField_real,scalarField_fourier)
@ -509,7 +504,6 @@ end subroutine utilities_FFTscalarForward
!> @details Does an weighted inverse FFT transform from complex to real
!--------------------------------------------------------------------------------------------------
subroutine utilities_FFTscalarBackward
implicit none
call fftw_mpi_execute_dft_c2r(planScalarBack,scalarField_fourier,scalarField_real)
scalarField_real = scalarField_real * wgt ! normalize the result by number of elements
@ -522,7 +516,6 @@ end subroutine utilities_FFTscalarBackward
!> @details Does an unweighted filtered FFT transform from real to complex.
!--------------------------------------------------------------------------------------------------
subroutine utilities_FFTvectorForward
implicit none
call fftw_mpi_execute_dft_r2c(planVectorForth,vectorField_real,vectorField_fourier)
@ -534,7 +527,6 @@ end subroutine utilities_FFTvectorForward
!> @details Does an weighted inverse FFT transform from complex to real
!--------------------------------------------------------------------------------------------------
subroutine utilities_FFTvectorBackward
implicit none
call fftw_mpi_execute_dft_c2r(planVectorBack,vectorField_fourier,vectorField_real)
vectorField_real = vectorField_real * wgt ! normalize the result by number of elements
@ -554,7 +546,6 @@ subroutine utilities_fourierGammaConvolution(fieldAim)
grid, &
grid3Offset
implicit none
real(pReal), intent(in), dimension(3,3) :: fieldAim !< desired average value of the field after convolution
complex(pReal), dimension(3,3) :: temp33_complex, xiDyad_cmplx
real(pReal), dimension(6,6) :: A, A_inv
@ -615,7 +606,6 @@ subroutine utilities_fourierGreenConvolution(D_ref, mobility_ref, deltaT)
grid, &
grid3
implicit none
real(pReal), dimension(3,3), intent(in) :: D_ref
real(pReal), intent(in) :: mobility_ref, deltaT
complex(pReal) :: GreenOp_hat
@ -644,7 +634,6 @@ real(pReal) function utilities_divergenceRMS()
grid, &
grid3
implicit none
integer :: i, j, k, ierr
complex(pReal), dimension(3) :: rescaledGeom
@ -694,7 +683,6 @@ real(pReal) function utilities_curlRMS()
grid, &
grid3
implicit none
integer :: i, j, k, l, ierr
complex(pReal), dimension(3,3) :: curl_fourier
complex(pReal), dimension(3) :: rescaledGeom
@ -766,7 +754,6 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
math_rotate_forward33, &
math_invert2
implicit none
real(pReal), dimension(3,3,3,3) :: utilities_maskedCompliance !< masked compliance
real(pReal), intent(in) , dimension(3,3,3,3) :: C !< current average stiffness
real(pReal), intent(in) , dimension(3,3) :: rot_BC !< rotation of load frame
@ -861,7 +848,6 @@ subroutine utilities_fourierScalarGradient()
grid3, &
grid
implicit none
integer :: i, j, k
vectorField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal)
@ -879,7 +865,6 @@ subroutine utilities_fourierVectorDivergence()
grid3, &
grid
implicit none
integer :: i, j, k
scalarField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal)
@ -898,7 +883,6 @@ subroutine utilities_fourierVectorGradient()
grid3, &
grid
implicit none
integer :: i, j, k, m, n
tensorField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal)
@ -919,7 +903,6 @@ subroutine utilities_fourierTensorDivergence()
grid3, &
grid
implicit none
integer :: i, j, k, m, n
vectorField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal)
@ -942,9 +925,6 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
IO_error
use numerics, only: &
worldrank
use debug, only: &
debug_reset, &
debug_info
use math, only: &
math_rotate_forward33, &
math_det33
@ -957,7 +937,6 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
materialpoint_dPdF, &
materialpoint_stressAndItsTangent
implicit none
real(pReal),intent(out), dimension(3,3,3,3) :: C_volAvg, C_minmaxAvg !< average stiffness
real(pReal),intent(out), dimension(3,3) :: P_av !< average PK stress
real(pReal),intent(out), dimension(3,3,grid(1),grid(2),grid3) :: P !< PK stress
@ -977,7 +956,6 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
materialpoint_F = reshape(F,[3,3,1,product(grid(1:2))*grid3]) ! set materialpoint target F to estimated field
call debug_reset() ! this has no effect on rank >0
call materialpoint_stressAndItsTangent(.true.,timeinc) ! calculate P field
P = reshape(materialpoint_P, [3,3,grid(1),grid(2),grid3])
@ -1023,8 +1001,7 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
C_volAvg = sum(sum(materialpoint_dPdF,dim=6),dim=5)
call MPI_Allreduce(MPI_IN_PLACE,C_volAvg,81,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
C_volAvg = C_volAvg * wgt
call debug_info() ! this has no effect on rank >0
end subroutine utilities_constitutiveResponse
@ -1037,7 +1014,6 @@ pure function utilities_calculateRate(heterogeneous,field0,field,dt,avRate)
grid3, &
grid
implicit none
real(pReal), intent(in), dimension(3,3) :: &
avRate !< homogeneous addon
real(pReal), intent(in) :: &
@ -1068,7 +1044,6 @@ function utilities_forwardField(timeinc,field_lastInc,rate,aim)
grid3, &
grid
implicit none
real(pReal), intent(in) :: &
timeinc !< timeinc of current step
real(pReal), intent(in), dimension(3,3,grid(1),grid(2),grid3) :: &
@ -1105,7 +1080,6 @@ pure function utilities_getFreqDerivative(k_s)
geomSize, &
grid
implicit none
integer, intent(in), dimension(3) :: k_s !< indices of frequency
complex(pReal), dimension(3) :: utilities_getFreqDerivative
@ -1163,7 +1137,6 @@ subroutine utilities_updateIPcoords(F)
grid3Offset, &
geomSize, &
mesh_ipCoordinates
implicit none
real(pReal), dimension(3,3,grid(1),grid(2),grid3), intent(in) :: F
integer :: i, j, k, m, ierr

24
src/homogenization.f90
View File

@ -16,6 +16,12 @@ module homogenization
use crystallite
use mesh
use FEsolving
use thermal_isothermal
use thermal_adiabatic
use thermal_conduction
use damage_none
use damage_local
use damage_nonlocal
#if defined(PETSc) || defined(DAMASK_HDF5)
use results
use HDF5_utilities
@ -131,12 +137,6 @@ contains
!> @brief module initialization
!--------------------------------------------------------------------------------------------------
subroutine homogenization_init
use thermal_isothermal
use thermal_adiabatic
use thermal_conduction
use damage_none
use damage_local
use damage_nonlocal
integer, parameter :: FILEUNIT = 200
integer :: e,i,p
@ -668,10 +668,6 @@ end subroutine partitionDeformation
!> "happy" with result
!--------------------------------------------------------------------------------------------------
function updateState(ip,el)
use thermal_adiabatic, only: &
thermal_adiabatic_updateState
use damage_local, only: &
damage_local_updateState
integer, intent(in) :: &
ip, & !< integration point
@ -753,14 +749,6 @@ end subroutine averageStressAndItsTangent
!> if homogenization_sizePostResults(i,e) > 0 !!
!--------------------------------------------------------------------------------------------------
function postResults(ip,el)
use thermal_adiabatic, only: &
thermal_adiabatic_postResults
use thermal_conduction, only: &
thermal_conduction_postResults
use damage_local, only: &
damage_local_postResults
use damage_nonlocal, only: &
damage_nonlocal_postResults
integer, intent(in) :: &
ip, & !< integration point

335
src/kinematics_cleavage_opening.f90
View File

@ -5,44 +5,51 @@
!> @details to be done
!--------------------------------------------------------------------------------------------------
module kinematics_cleavage_opening
use prec
use prec
use IO
use config
use debug
use math
use lattice
use material
implicit none
private
integer, dimension(:), allocatable, private :: kinematics_cleavage_opening_instance
implicit none
private
type, private :: tParameters !< container type for internal constitutive parameters
integer :: &
totalNcleavage
integer, dimension(:), allocatable :: &
Ncleavage !< active number of cleavage systems per family
real(pReal) :: &
sdot0, &
n
real(pReal), dimension(:), allocatable :: &
critDisp, &
critLoad
end type
integer, dimension(:), allocatable :: kinematics_cleavage_opening_instance
type :: tParameters !< container type for internal constitutive parameters
integer :: &
totalNcleavage
integer, dimension(:), allocatable :: &
Ncleavage !< active number of cleavage systems per family
real(pReal) :: &
sdot0, &
n
real(pReal), dimension(:), allocatable :: &
critDisp, &
critLoad
end type
! Begin Deprecated
integer, dimension(:), allocatable, private :: &
kinematics_cleavage_opening_totalNcleavage !< total number of cleavage systems
integer, dimension(:,:), allocatable, private :: &
kinematics_cleavage_opening_Ncleavage !< number of cleavage systems per family
real(pReal), dimension(:), allocatable, private :: &
kinematics_cleavage_opening_sdot_0, &
kinematics_cleavage_opening_N
integer, dimension(:), allocatable :: &
kinematics_cleavage_opening_totalNcleavage !< total number of cleavage systems
integer, dimension(:,:), allocatable :: &
kinematics_cleavage_opening_Ncleavage !< number of cleavage systems per family
real(pReal), dimension(:), allocatable :: &
kinematics_cleavage_opening_sdot_0, &
kinematics_cleavage_opening_N
real(pReal), dimension(:,:), allocatable, private :: &
kinematics_cleavage_opening_critDisp, &
kinematics_cleavage_opening_critLoad
real(pReal), dimension(:,:), allocatable :: &
kinematics_cleavage_opening_critDisp, &
kinematics_cleavage_opening_critLoad
! End Deprecated
public :: &
kinematics_cleavage_opening_init, &
kinematics_cleavage_opening_LiAndItsTangent
public :: &
kinematics_cleavage_opening_init, &
kinematics_cleavage_opening_LiAndItsTangent
contains
@ -51,170 +58,144 @@ contains
!> @brief module initialization
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine kinematics_cleavage_opening_init()
use debug, only: &
debug_level,&
debug_constitutive,&
debug_levelBasic
use config, only: &
config_phase
use IO, only: &
IO_error
use material, only: &
phase_kinematics, &
KINEMATICS_cleavage_opening_label, &
KINEMATICS_cleavage_opening_ID
use lattice, only: &
lattice_maxNcleavageFamily, &
lattice_NcleavageSystem
subroutine kinematics_cleavage_opening_init
integer, allocatable, dimension(:) :: tempInt
real(pReal), allocatable, dimension(:) :: tempFloat
integer, allocatable, dimension(:) :: tempInt
real(pReal), allocatable, dimension(:) :: tempFloat
integer :: maxNinstance,p,instance,kinematics
integer :: maxNinstance,p,instance
write(6,'(/,a)') ' <<<+- kinematics_'//KINEMATICS_cleavage_opening_LABEL//' init -+>>>'
write(6,'(/,a)') ' <<<+- kinematics_'//KINEMATICS_cleavage_opening_LABEL//' init -+>>>'
maxNinstance = int(count(phase_kinematics == KINEMATICS_cleavage_opening_ID))
if (maxNinstance == 0) return
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance
allocate(kinematics_cleavage_opening_instance(size(config_phase)), source=0)
do p = 1, size(config_phase)
kinematics_cleavage_opening_instance(p) = count(phase_kinematics(:,1:p) == kinematics_cleavage_opening_ID) ! ToDo: count correct?
enddo
allocate(kinematics_cleavage_opening_critDisp(lattice_maxNcleavageFamily,maxNinstance), source=0.0_pReal)
allocate(kinematics_cleavage_opening_critLoad(lattice_maxNcleavageFamily,maxNinstance), source=0.0_pReal)
allocate(kinematics_cleavage_opening_Ncleavage(lattice_maxNcleavageFamily,maxNinstance), source=0)
allocate(kinematics_cleavage_opening_totalNcleavage(maxNinstance), source=0)
allocate(kinematics_cleavage_opening_sdot_0(maxNinstance), source=0.0_pReal)
allocate(kinematics_cleavage_opening_N(maxNinstance), source=0.0_pReal)
maxNinstance = count(phase_kinematics == KINEMATICS_cleavage_opening_ID)
if (maxNinstance == 0) return
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance
allocate(kinematics_cleavage_opening_instance(size(config_phase)), source=0)
do p = 1, size(config_phase)
kinematics_cleavage_opening_instance(p) = count(phase_kinematics(:,1:p) == kinematics_cleavage_opening_ID) ! ToDo: count correct?
enddo
allocate(kinematics_cleavage_opening_critDisp(lattice_maxNcleavageFamily,maxNinstance), source=0.0_pReal)
allocate(kinematics_cleavage_opening_critLoad(lattice_maxNcleavageFamily,maxNinstance), source=0.0_pReal)
allocate(kinematics_cleavage_opening_Ncleavage(lattice_maxNcleavageFamily,maxNinstance), source=0)
allocate(kinematics_cleavage_opening_totalNcleavage(maxNinstance), source=0)
allocate(kinematics_cleavage_opening_sdot_0(maxNinstance), source=0.0_pReal)
allocate(kinematics_cleavage_opening_N(maxNinstance), source=0.0_pReal)
do p = 1, size(config_phase)
if (all(phase_kinematics(:,p) /= KINEMATICS_cleavage_opening_ID)) cycle
instance = kinematics_cleavage_opening_instance(p)
kinematics_cleavage_opening_sdot_0(instance) = config_phase(p)%getFloat('anisobrittle_sdot0')
kinematics_cleavage_opening_N(instance) = config_phase(p)%getFloat('anisobrittle_ratesensitivity')
tempInt = config_phase(p)%getInts('ncleavage')
kinematics_cleavage_opening_Ncleavage(1:size(tempInt),instance) = tempInt
do p = 1, size(config_phase)
if (all(phase_kinematics(:,p) /= KINEMATICS_cleavage_opening_ID)) cycle
instance = kinematics_cleavage_opening_instance(p)
kinematics_cleavage_opening_sdot_0(instance) = config_phase(p)%getFloat('anisobrittle_sdot0')
kinematics_cleavage_opening_N(instance) = config_phase(p)%getFloat('anisobrittle_ratesensitivity')
tempInt = config_phase(p)%getInts('ncleavage')
kinematics_cleavage_opening_Ncleavage(1:size(tempInt),instance) = tempInt
tempFloat = config_phase(p)%getFloats('anisobrittle_criticaldisplacement',requiredSize=size(tempInt))
kinematics_cleavage_opening_critDisp(1:size(tempInt),instance) = tempFloat
tempFloat = config_phase(p)%getFloats('anisobrittle_criticaldisplacement',requiredSize=size(tempInt))
kinematics_cleavage_opening_critDisp(1:size(tempInt),instance) = tempFloat
tempFloat = config_phase(p)%getFloats('anisobrittle_criticalload',requiredSize=size(tempInt))
kinematics_cleavage_opening_critLoad(1:size(tempInt),instance) = tempFloat
tempFloat = config_phase(p)%getFloats('anisobrittle_criticalload',requiredSize=size(tempInt))
kinematics_cleavage_opening_critLoad(1:size(tempInt),instance) = tempFloat
kinematics_cleavage_opening_Ncleavage(1:lattice_maxNcleavageFamily,instance) = &
min(lattice_NcleavageSystem(1:lattice_maxNcleavageFamily,p),& ! limit active cleavage systems per family to min of available and requested
kinematics_cleavage_opening_Ncleavage(1:lattice_maxNcleavageFamily,instance))
kinematics_cleavage_opening_totalNcleavage(instance) = sum(kinematics_cleavage_opening_Ncleavage(:,instance)) ! how many cleavage systems altogether
if (kinematics_cleavage_opening_sdot_0(instance) <= 0.0_pReal) &
call IO_error(211,el=instance,ext_msg='sdot_0 ('//KINEMATICS_cleavage_opening_LABEL//')')
if (any(kinematics_cleavage_opening_critDisp(1:size(tempInt),instance) < 0.0_pReal)) &
call IO_error(211,el=instance,ext_msg='critical_displacement ('//KINEMATICS_cleavage_opening_LABEL//')')
if (any(kinematics_cleavage_opening_critLoad(1:size(tempInt),instance) < 0.0_pReal)) &
call IO_error(211,el=instance,ext_msg='critical_load ('//KINEMATICS_cleavage_opening_LABEL//')')
if (kinematics_cleavage_opening_N(instance) <= 0.0_pReal) &
call IO_error(211,el=instance,ext_msg='rate_sensitivity ('//KINEMATICS_cleavage_opening_LABEL//')')
enddo
kinematics_cleavage_opening_Ncleavage(1:lattice_maxNcleavageFamily,instance) = &
min(lattice_NcleavageSystem(1:lattice_maxNcleavageFamily,p),& ! limit active cleavage systems per family to min of available and requested
kinematics_cleavage_opening_Ncleavage(1:lattice_maxNcleavageFamily,instance))
kinematics_cleavage_opening_totalNcleavage(instance) = sum(kinematics_cleavage_opening_Ncleavage(:,instance)) ! how many cleavage systems altogether
if (kinematics_cleavage_opening_sdot_0(instance) <= 0.0_pReal) &
call IO_error(211,el=instance,ext_msg='sdot_0 ('//KINEMATICS_cleavage_opening_LABEL//')')
if (any(kinematics_cleavage_opening_critDisp(1:size(tempInt),instance) < 0.0_pReal)) &
call IO_error(211,el=instance,ext_msg='critical_displacement ('//KINEMATICS_cleavage_opening_LABEL//')')
if (any(kinematics_cleavage_opening_critLoad(1:size(tempInt),instance) < 0.0_pReal)) &
call IO_error(211,el=instance,ext_msg='critical_load ('//KINEMATICS_cleavage_opening_LABEL//')')
if (kinematics_cleavage_opening_N(instance) <= 0.0_pReal) &
call IO_error(211,el=instance,ext_msg='rate_sensitivity ('//KINEMATICS_cleavage_opening_LABEL//')')
enddo
end subroutine kinematics_cleavage_opening_init
!--------------------------------------------------------------------------------------------------
!> @brief contains the constitutive equation for calculating the velocity gradient
!--------------------------------------------------------------------------------------------------
subroutine kinematics_cleavage_opening_LiAndItsTangent(Ld, dLd_dTstar, S, ipc, ip, el)
use math, only: &
math_mul33xx33
use material, only: &
material_phase, &
material_homogenizationAt, &
damage, &
damageMapping
use lattice, only: &
lattice_Scleavage, &
lattice_maxNcleavageFamily, &
lattice_NcleavageSystem
integer, intent(in) :: &
ipc, & !< grain number
ip, & !< integration point number
el !< element number
real(pReal), intent(in), dimension(3,3) :: &
S
real(pReal), intent(out), dimension(3,3) :: &
Ld !< damage velocity gradient
real(pReal), intent(out), dimension(3,3,3,3) :: &
dLd_dTstar !< derivative of Ld with respect to Tstar (4th-order tensor)
integer :: &
instance, phase, &
homog, damageOffset, &
f, i, index_myFamily, k, l, m, n
real(pReal) :: &
traction_d, traction_t, traction_n, traction_crit, &
udotd, dudotd_dt, udott, dudott_dt, udotn, dudotn_dt
integer, intent(in) :: &
ipc, & !< grain number
ip, & !< integration point number
el !< element number
real(pReal), intent(in), dimension(3,3) :: &
S
real(pReal), intent(out), dimension(3,3) :: &
Ld !< damage velocity gradient
real(pReal), intent(out), dimension(3,3,3,3) :: &
dLd_dTstar !< derivative of Ld with respect to Tstar (4th-order tensor)
integer :: &
instance, phase, &
homog, damageOffset, &
f, i, index_myFamily, k, l, m, n
real(pReal) :: &
traction_d, traction_t, traction_n, traction_crit, &
udotd, dudotd_dt, udott, dudott_dt, udotn, dudotn_dt
phase = material_phase(ipc,ip,el)
instance = kinematics_cleavage_opening_instance(phase)
homog = material_homogenizationAt(el)
damageOffset = damageMapping(homog)%p(ip,el)
Ld = 0.0_pReal
dLd_dTstar = 0.0_pReal
do f = 1,lattice_maxNcleavageFamily
index_myFamily = sum(lattice_NcleavageSystem(1:f-1,phase)) ! at which index starts my family
do i = 1,kinematics_cleavage_opening_Ncleavage(f,instance) ! process each (active) cleavage system in family
traction_d = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,1,index_myFamily+i,phase))
traction_t = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,2,index_myFamily+i,phase))
traction_n = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,3,index_myFamily+i,phase))
traction_crit = kinematics_cleavage_opening_critLoad(f,instance)* &
damage(homog)%p(damageOffset)*damage(homog)%p(damageOffset)
udotd = &
sign(1.0_pReal,traction_d)* &
kinematics_cleavage_opening_sdot_0(instance)* &
(max(0.0_pReal, abs(traction_d) - traction_crit)/traction_crit)**kinematics_cleavage_opening_N(instance)
if (abs(udotd) > tol_math_check) then
Ld = Ld + udotd*lattice_Scleavage(1:3,1:3,1,index_myFamily+i,phase)
dudotd_dt = sign(1.0_pReal,traction_d)*udotd*kinematics_cleavage_opening_N(instance)/ &
max(0.0_pReal, abs(traction_d) - traction_crit)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) + &
dudotd_dt*lattice_Scleavage(k,l,1,index_myFamily+i,phase)* &
lattice_Scleavage(m,n,1,index_myFamily+i,phase)
endif
phase = material_phase(ipc,ip,el)
instance = kinematics_cleavage_opening_instance(phase)
homog = material_homogenizationAt(el)
damageOffset = damageMapping(homog)%p(ip,el)
Ld = 0.0_pReal
dLd_dTstar = 0.0_pReal
do f = 1,lattice_maxNcleavageFamily
index_myFamily = sum(lattice_NcleavageSystem(1:f-1,phase)) ! at which index starts my family
do i = 1,kinematics_cleavage_opening_Ncleavage(f,instance) ! process each (active) cleavage system in family
traction_d = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,1,index_myFamily+i,phase))
traction_t = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,2,index_myFamily+i,phase))
traction_n = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,3,index_myFamily+i,phase))
traction_crit = kinematics_cleavage_opening_critLoad(f,instance)* &
damage(homog)%p(damageOffset)*damage(homog)%p(damageOffset)
udotd = &
sign(1.0_pReal,traction_d)* &
kinematics_cleavage_opening_sdot_0(instance)* &
(max(0.0_pReal, abs(traction_d) - traction_crit)/traction_crit)**kinematics_cleavage_opening_N(instance)
if (abs(udotd) > tol_math_check) then
Ld = Ld + udotd*lattice_Scleavage(1:3,1:3,1,index_myFamily+i,phase)
dudotd_dt = sign(1.0_pReal,traction_d)*udotd*kinematics_cleavage_opening_N(instance)/ &
max(0.0_pReal, abs(traction_d) - traction_crit)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) + &
dudotd_dt*lattice_Scleavage(k,l,1,index_myFamily+i,phase)* &
lattice_Scleavage(m,n,1,index_myFamily+i,phase)
endif
udott = &
sign(1.0_pReal,traction_t)* &
kinematics_cleavage_opening_sdot_0(instance)* &
(max(0.0_pReal, abs(traction_t) - traction_crit)/traction_crit)**kinematics_cleavage_opening_N(instance)
if (abs(udott) > tol_math_check) then
Ld = Ld + udott*lattice_Scleavage(1:3,1:3,2,index_myFamily+i,phase)
dudott_dt = sign(1.0_pReal,traction_t)*udott*kinematics_cleavage_opening_N(instance)/ &
max(0.0_pReal, abs(traction_t) - traction_crit)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) + &
dudott_dt*lattice_Scleavage(k,l,2,index_myFamily+i,phase)* &
lattice_Scleavage(m,n,2,index_myFamily+i,phase)
endif
udott = &
sign(1.0_pReal,traction_t)* &
kinematics_cleavage_opening_sdot_0(instance)* &
(max(0.0_pReal, abs(traction_t) - traction_crit)/traction_crit)**kinematics_cleavage_opening_N(instance)
if (abs(udott) > tol_math_check) then
Ld = Ld + udott*lattice_Scleavage(1:3,1:3,2,index_myFamily+i,phase)
dudott_dt = sign(1.0_pReal,traction_t)*udott*kinematics_cleavage_opening_N(instance)/ &
max(0.0_pReal, abs(traction_t) - traction_crit)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) + &
dudott_dt*lattice_Scleavage(k,l,2,index_myFamily+i,phase)* &
lattice_Scleavage(m,n,2,index_myFamily+i,phase)
endif
udotn = &
sign(1.0_pReal,traction_n)* &
kinematics_cleavage_opening_sdot_0(instance)* &
(max(0.0_pReal, abs(traction_n) - traction_crit)/traction_crit)**kinematics_cleavage_opening_N(instance)
if (abs(udotn) > tol_math_check) then
Ld = Ld + udotn*lattice_Scleavage(1:3,1:3,3,index_myFamily+i,phase)
dudotn_dt = sign(1.0_pReal,traction_n)*udotn*kinematics_cleavage_opening_N(instance)/ &
max(0.0_pReal, abs(traction_n) - traction_crit)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) + &
dudotn_dt*lattice_Scleavage(k,l,3,index_myFamily+i,phase)* &
lattice_Scleavage(m,n,3,index_myFamily+i,phase)
endif
enddo
enddo
udotn = &
sign(1.0_pReal,traction_n)* &
kinematics_cleavage_opening_sdot_0(instance)* &
(max(0.0_pReal, abs(traction_n) - traction_crit)/traction_crit)**kinematics_cleavage_opening_N(instance)
if (abs(udotn) > tol_math_check) then
Ld = Ld + udotn*lattice_Scleavage(1:3,1:3,3,index_myFamily+i,phase)
dudotn_dt = sign(1.0_pReal,traction_n)*udotn*kinematics_cleavage_opening_N(instance)/ &
max(0.0_pReal, abs(traction_n) - traction_crit)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) + &
dudotn_dt*lattice_Scleavage(k,l,3,index_myFamily+i,phase)* &
lattice_Scleavage(m,n,3,index_myFamily+i,phase)
endif
enddo
enddo
end subroutine kinematics_cleavage_opening_LiAndItsTangent

44
src/kinematics_slipplane_opening.f90
View File

@ -6,12 +6,19 @@
!--------------------------------------------------------------------------------------------------
module kinematics_slipplane_opening
use prec
use config
use IO
use debug
use math
use lattice
use material
implicit none
private
integer, dimension(:), allocatable, private :: kinematics_slipplane_opening_instance
integer, dimension(:), allocatable :: kinematics_slipplane_opening_instance
type, private :: tParameters !< container type for internal constitutive parameters
type :: tParameters !< container type for internal constitutive parameters
integer :: &
totalNslip
integer, dimension(:), allocatable :: &
@ -19,7 +26,7 @@ module kinematics_slipplane_opening
real(pReal) :: &
sdot0, &
n
real(pReal), dimension(:), allocatable :: &
real(pReal), dimension(:), allocatable :: &
critLoad
real(pReal), dimension(:,:), allocatable :: &
slip_direction, &
@ -27,7 +34,8 @@ module kinematics_slipplane_opening
slip_transverse
end type tParameters
type(tParameters), dimension(:), allocatable, private :: param !< containers of constitutive parameters (len Ninstance)
type(tParameters), dimension(:), allocatable :: param !< containers of constitutive parameters (len Ninstance)
public :: &
kinematics_slipplane_opening_init, &
kinematics_slipplane_opening_LiAndItsTangent
@ -39,25 +47,9 @@ contains
!> @brief module initialization
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine kinematics_slipplane_opening_init()
use debug, only: &
debug_level,&
debug_constitutive,&
debug_levelBasic
use config, only: &
config_phase
use IO, only: &
IO_error
use math, only: &
math_expand
use material, only: &
phase_kinematics, &
KINEMATICS_slipplane_opening_label, &
KINEMATICS_slipplane_opening_ID
use lattice
subroutine kinematics_slipplane_opening_init
integer :: maxNinstance,p,instance,kinematics
integer :: maxNinstance,p,instance
write(6,'(/,a)') ' <<<+- kinematics_'//KINEMATICS_slipplane_opening_LABEL//' init -+>>>'
@ -111,14 +103,6 @@ end subroutine kinematics_slipplane_opening_init
!> @brief contains the constitutive equation for calculating the velocity gradient
!--------------------------------------------------------------------------------------------------
subroutine kinematics_slipplane_opening_LiAndItsTangent(Ld, dLd_dTstar, S, ipc, ip, el)
use math, only: &
math_mul33xx33, &
math_outer
use material, only: &
material_phase, &
material_homogenizationAt, &
damage, &
damageMapping
integer, intent(in) :: &
ipc, & !< grain number

50
src/kinematics_thermal_expansion.f90
View File

@ -5,11 +5,17 @@
!--------------------------------------------------------------------------------------------------
module kinematics_thermal_expansion
use prec
use IO
use config
use debug
use math
use lattice
use material
implicit none
private
type, private :: tParameters
type :: tParameters
real(pReal), allocatable, dimension(:,:,:) :: &
expansion
end type tParameters
@ -28,19 +34,9 @@ contains
!> @brief module initialization
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine kinematics_thermal_expansion_init()
use debug, only: &
debug_level,&
debug_constitutive,&
debug_levelBasic
use material, only: &
phase_kinematics, &
KINEMATICS_thermal_expansion_label, &
KINEMATICS_thermal_expansion_ID
use config, only: &
config_phase
subroutine kinematics_thermal_expansion_init
integer(pInt) :: &
integer :: &
Ninstance, &
p, i
real(pReal), dimension(:), allocatable :: &
@ -48,14 +44,14 @@ subroutine kinematics_thermal_expansion_init()
write(6,'(/,a)') ' <<<+- kinematics_'//KINEMATICS_thermal_expansion_LABEL//' init -+>>>'
Ninstance = int(count(phase_kinematics == KINEMATICS_thermal_expansion_ID),pInt)
Ninstance = count(phase_kinematics == KINEMATICS_thermal_expansion_ID)
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) &
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
allocate(param(Ninstance))
do p = 1_pInt, size(phase_kinematics)
do p = 1, size(phase_kinematics)
if (all(phase_kinematics(:,p) /= KINEMATICS_thermal_expansion_ID)) cycle
! ToDo: Here we need to decide how to extend the concept of instances to
@ -78,13 +74,8 @@ end subroutine kinematics_thermal_expansion_init
!> @brief report initial thermal strain based on current temperature deviation from reference
!--------------------------------------------------------------------------------------------------
pure function kinematics_thermal_expansion_initialStrain(homog,phase,offset)
use material, only: &
temperature
use lattice, only: &
lattice_thermalExpansion33, &
lattice_referenceTemperature
integer(pInt), intent(in) :: &
integer, intent(in) :: &
phase, &
homog, offset
real(pReal), dimension(3,3) :: &
@ -106,17 +97,8 @@ end function kinematics_thermal_expansion_initialStrain
!> @brief contains the constitutive equation for calculating the velocity gradient
!--------------------------------------------------------------------------------------------------
subroutine kinematics_thermal_expansion_LiAndItsTangent(Li, dLi_dTstar, ipc, ip, el)
use material, only: &
material_phase, &
material_homogenizationAt, &
temperature, &
temperatureRate, &
thermalMapping
use lattice, only: &
lattice_thermalExpansion33, &
lattice_referenceTemperature
integer(pInt), intent(in) :: &
integer, intent(in) :: &
ipc, & !< grain number
ip, & !< integration point number
el !< element number
@ -124,7 +106,7 @@ subroutine kinematics_thermal_expansion_LiAndItsTangent(Li, dLi_dTstar, ipc, ip,
Li !< thermal velocity gradient
real(pReal), intent(out), dimension(3,3,3,3) :: &
dLi_dTstar !< derivative of Li with respect to Tstar (4th-order tensor defined to be zero)
integer(pInt) :: &
integer :: &
phase, &
homog, offset
real(pReal) :: &

219
src/lattice.f90
View File

@ -7,8 +7,10 @@
! and cleavage as well as interaction among the various systems
!--------------------------------------------------------------------------------------------------
module lattice
use prec, only: &
pReal
use prec
use IO
use config
use math
use future
implicit none
@ -28,25 +30,25 @@ module lattice
!--------------------------------------------------------------------------------------------------
! face centered cubic
integer, dimension(2), parameter, private :: &
integer, dimension(2), parameter :: &
LATTICE_FCC_NSLIPSYSTEM = [12, 6] !< # of slip systems per family for fcc
integer, dimension(1), parameter, private :: &
integer, dimension(1), parameter :: &
LATTICE_FCC_NTWINSYSTEM = [12] !< # of twin systems per family for fcc
integer, dimension(1), parameter, private :: &
integer, dimension(1), parameter :: &
LATTICE_FCC_NTRANSSYSTEM = [12] !< # of transformation systems per family for fcc
integer, dimension(2), parameter, private :: &
integer, dimension(2), parameter :: &
LATTICE_FCC_NCLEAVAGESYSTEM = [3, 4] !< # of cleavage systems per family for fcc
integer, parameter, private :: &
integer, parameter :: &
LATTICE_FCC_NSLIP = sum(LATTICE_FCC_NSLIPSYSTEM), & !< total # of slip systems for fcc
LATTICE_FCC_NTWIN = sum(LATTICE_FCC_NTWINSYSTEM), & !< total # of twin systems for fcc
LATTICE_FCC_NTRANS = sum(LATTICE_FCC_NTRANSSYSTEM), & !< total # of transformation systems for fcc
LATTICE_FCC_NCLEAVAGE = sum(LATTICE_FCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for fcc
real(pReal), dimension(3+3,LATTICE_FCC_NSLIP), parameter, private :: &
real(pReal), dimension(3+3,LATTICE_FCC_NSLIP), parameter :: &
LATTICE_FCC_SYSTEMSLIP = reshape(real([&
! Slip direction Plane normal ! SCHMID-BOAS notation
0, 1,-1, 1, 1, 1, & ! B2
@ -70,11 +72,11 @@ module lattice
0, 1,-1, 0, 1, 1 &
],pReal),shape(LATTICE_FCC_SYSTEMSLIP)) !< Slip system <110>{111} directions. Sorted according to Eisenlohr & Hantcherli
character(len=*), dimension(2), parameter, private :: LATTICE_FCC_SLIPFAMILY_NAME = &
character(len=*), dimension(2), parameter :: LATTICE_FCC_SLIPFAMILY_NAME = &
['<0 1 -1>{1 1 1}', &
'<0 1 -1>{0 1 1}']
real(pReal), dimension(3+3,LATTICE_FCC_NTWIN), parameter, private :: &
real(pReal), dimension(3+3,LATTICE_FCC_NTWIN), parameter :: &
LATTICE_FCC_SYSTEMTWIN = reshape(real( [&
-2, 1, 1, 1, 1, 1, &
1,-2, 1, 1, 1, 1, &
@ -90,7 +92,7 @@ module lattice
-1, 1, 2, -1, 1,-1 &
],pReal),shape(LATTICE_FCC_SYSTEMTWIN)) !< Twin system <112>{111} directions. Sorted according to Eisenlohr & Hantcherli
character(len=*), dimension(1), parameter, private :: LATTICE_FCC_TWINFAMILY_NAME = &
character(len=*), dimension(1), parameter :: LATTICE_FCC_TWINFAMILY_NAME = &
['<-2 1 1>{1 1 1}']
@ -110,7 +112,7 @@ module lattice
10,11 &
],shape(LATTICE_FCC_TWINNUCLEATIONSLIPPAIR))
real(pReal), dimension(3+3,LATTICE_FCC_NCLEAVAGE), parameter, private :: &
real(pReal), dimension(3+3,LATTICE_FCC_NCLEAVAGE), parameter :: &
LATTICE_FCC_SYSTEMCLEAVAGE = reshape(real([&
! Cleavage direction Plane normal
0, 1, 0, 1, 0, 0, &
@ -124,21 +126,21 @@ module lattice
!--------------------------------------------------------------------------------------------------
! body centered cubic
integer, dimension(2), parameter, private :: &
integer, dimension(2), parameter :: &
LATTICE_BCC_NSLIPSYSTEM = [12, 12] !< # of slip systems per family for bcc
integer, dimension(1), parameter, private :: &
integer, dimension(1), parameter :: &
LATTICE_BCC_NTWINSYSTEM = [12] !< # of twin systems per family for bcc
integer, dimension(2), parameter, private :: &
integer, dimension(2), parameter :: &
LATTICE_BCC_NCLEAVAGESYSTEM = [3, 6] !< # of cleavage systems per family for bcc
integer, parameter, private :: &
integer, parameter :: &
LATTICE_BCC_NSLIP = sum(LATTICE_BCC_NSLIPSYSTEM), & !< total # of slip systems for bcc
LATTICE_BCC_NTWIN = sum(LATTICE_BCC_NTWINSYSTEM), & !< total # of twin systems for bcc
LATTICE_BCC_NCLEAVAGE = sum(LATTICE_BCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for bcc
real(pReal), dimension(3+3,LATTICE_BCC_NSLIP), parameter, private :: &
real(pReal), dimension(3+3,LATTICE_BCC_NSLIP), parameter :: &
LATTICE_BCC_SYSTEMSLIP = reshape(real([&
! Slip direction Plane normal
! Slip system <111>{110}
@ -169,11 +171,11 @@ module lattice
1, 1, 1, 1, 1,-2 &
],pReal),shape(LATTICE_BCC_SYSTEMSLIP))
character(len=*), dimension(2), parameter, private :: LATTICE_BCC_SLIPFAMILY_NAME = &
character(len=*), dimension(2), parameter :: LATTICE_BCC_SLIPFAMILY_NAME = &
['<1 -1 1>{0 1 1}', &
'<1 -1 1>{2 1 1}']
real(pReal), dimension(3+3,LATTICE_BCC_NTWIN), parameter, private :: &
real(pReal), dimension(3+3,LATTICE_BCC_NTWIN), parameter :: &
LATTICE_BCC_SYSTEMTWIN = reshape(real([&
! Twin system <111>{112}
-1, 1, 1, 2, 1, 1, &
@ -190,10 +192,10 @@ module lattice
1, 1, 1, 1, 1,-2 &
],pReal),shape(LATTICE_BCC_SYSTEMTWIN))
character(len=*), dimension(1), parameter, private :: LATTICE_BCC_TWINFAMILY_NAME = &
character(len=*), dimension(1), parameter :: LATTICE_BCC_TWINFAMILY_NAME = &
['<1 1 1>{2 1 1}']
real(pReal), dimension(3+3,LATTICE_BCC_NCLEAVAGE), parameter, private :: &
real(pReal), dimension(3+3,LATTICE_BCC_NCLEAVAGE), parameter :: &
LATTICE_BCC_SYSTEMCLEAVAGE = reshape(real([&
! Cleavage direction Plane normal
0, 1, 0, 1, 0, 0, &
@ -209,21 +211,21 @@ module lattice
!--------------------------------------------------------------------------------------------------
! hexagonal
integer, dimension(6), parameter, private :: &
integer, dimension(6), parameter :: &
LATTICE_HEX_NSLIPSYSTEM = [3, 3, 3, 6, 12, 6] !< # of slip systems per family for hex
integer, dimension(4), parameter, private :: &
integer, dimension(4), parameter :: &
LATTICE_HEX_NTWINSYSTEM = [6, 6, 6, 6] !< # of slip systems per family for hex
integer, dimension(1), parameter, private :: &
integer, dimension(1), parameter :: &
LATTICE_HEX_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for hex
integer, parameter, private :: &
integer, parameter :: &
LATTICE_HEX_NSLIP = sum(LATTICE_HEX_NSLIPSYSTEM), & !< total # of slip systems for hex
LATTICE_HEX_NTWIN = sum(LATTICE_HEX_NTWINSYSTEM), & !< total # of twin systems for hex
LATTICE_HEX_NCLEAVAGE = sum(LATTICE_HEX_NCLEAVAGESYSTEM) !< total # of cleavage systems for hex
real(pReal), dimension(4+4,LATTICE_HEX_NSLIP), parameter, private :: &
real(pReal), dimension(4+4,LATTICE_HEX_NSLIP), parameter :: &
LATTICE_HEX_SYSTEMSLIP = reshape(real([&
! Slip direction Plane normal
! Basal systems <11.0>{00.1} (independent of c/a-ratio, Bravais notation (4 coordinate base))
@ -267,7 +269,7 @@ module lattice
1, 1, -2, 3, -1, -1, 2, 2 &
],pReal),shape(LATTICE_HEX_SYSTEMSLIP)) !< slip systems for hex sorted by A. Alankar & P. Eisenlohr
character(len=*), dimension(6), parameter, private :: LATTICE_HEX_SLIPFAMILY_NAME = &
character(len=*), dimension(6), parameter :: LATTICE_HEX_SLIPFAMILY_NAME = &
['<1 1 . 1>{0 0 . 1} ', &
'<1 1 . 1>{1 0 . 0} ', &
'<1 0 . 0>{1 1 . 0} ', &
@ -275,7 +277,7 @@ module lattice
'<1 1 . 3>{-1 0 . 1} ', &
'<1 1 . 3>{-1 -1 . 2}']
real(pReal), dimension(4+4,LATTICE_HEX_NTWIN), parameter, private :: &
real(pReal), dimension(4+4,LATTICE_HEX_NTWIN), parameter :: &
LATTICE_HEX_SYSTEMTWIN = reshape(real([&
! Compression or Tension =f(twinning shear=f(c/a)) for each metal ! (according to Yoo 1981)
1, -1, 0, 1, -1, 1, 0, 2, & ! <-10.1>{10.2} shear = (3-(c/a)^2)/(sqrt(3) c/a)
@ -307,13 +309,13 @@ module lattice
1, 1, -2, -3, 1, 1, -2, 2 &
],pReal),shape(LATTICE_HEX_SYSTEMTWIN)) !< twin systems for hex, order follows Prof. Tom Bieler's scheme
character(len=*), dimension(4), parameter, private :: LATTICE_HEX_TWINFAMILY_NAME = &
character(len=*), dimension(4), parameter :: LATTICE_HEX_TWINFAMILY_NAME = &
['<-1 0 . 1>{1 0 . 2} ', &
'<1 1 . 6>{-1 -1 . 1}', &
'<1 0 . -2>{1 0 . 1} ', &
'<1 1 . -3>{1 1 . 2} ']
real(pReal), dimension(4+4,LATTICE_HEX_NCLEAVAGE), parameter, private :: &
real(pReal), dimension(4+4,LATTICE_HEX_NCLEAVAGE), parameter :: &
LATTICE_HEX_SYSTEMCLEAVAGE = reshape(real([&
! Cleavage direction Plane normal
2,-1,-1, 0, 0, 0, 0, 1, &
@ -324,13 +326,13 @@ module lattice
!--------------------------------------------------------------------------------------------------
! body centered tetragonal
integer, dimension(13), parameter, private :: &
integer, dimension(13), parameter :: &
LATTICE_BCT_NSLIPSYSTEM = [2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ] !< # of slip systems per family for bct (Sn) Bieler J. Electr Mater 2009
integer, parameter, private :: &
integer, parameter :: &
LATTICE_BCT_NSLIP = sum(LATTICE_BCT_NSLIPSYSTEM) !< total # of slip systems for bct
real(pReal), dimension(3+3,LATTICE_BCT_NSLIP), parameter, private :: &
real(pReal), dimension(3+3,LATTICE_BCT_NSLIP), parameter :: &
LATTICE_BCT_SYSTEMSLIP = reshape(real([&
! Slip direction Plane normal
! Slip family 1 {100)<001] (Bravais notation {hkl)<uvw] for bct c/a = 0.5456)
@ -400,7 +402,7 @@ module lattice
1, 1, 1, 1,-2, 1 &
],pReal),[ 3 + 3,LATTICE_BCT_NSLIP]) !< slip systems for bct sorted by Bieler
character(len=*), dimension(13), parameter, private :: LATTICE_BCT_SLIPFAMILY_NAME = &
character(len=*), dimension(13), parameter :: LATTICE_BCT_SLIPFAMILY_NAME = &
['{1 0 0)<0 0 1] ', &
'{1 1 0)<0 0 1] ', &
'{1 0 0)<0 1 0] ', &
@ -418,13 +420,13 @@ module lattice
!--------------------------------------------------------------------------------------------------
! isotropic
integer, dimension(1), parameter, private :: &
integer, dimension(1), parameter :: &
LATTICE_ISO_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for iso
integer, parameter, private :: &
integer, parameter :: &
LATTICE_ISO_NCLEAVAGE = sum(LATTICE_ISO_NCLEAVAGESYSTEM) !< total # of cleavage systems for iso
real(pReal), dimension(3+3,LATTICE_ISO_NCLEAVAGE), parameter, private :: &
real(pReal), dimension(3+3,LATTICE_ISO_NCLEAVAGE), parameter :: &
LATTICE_ISO_SYSTEMCLEAVAGE= reshape(real([&
! Cleavage direction Plane normal
0, 1, 0, 1, 0, 0, &
@ -435,13 +437,13 @@ module lattice
!--------------------------------------------------------------------------------------------------
! orthorhombic
integer, dimension(3), parameter, private :: &
integer, dimension(3), parameter :: &
LATTICE_ORT_NCLEAVAGESYSTEM = [1, 1, 1] !< # of cleavage systems per family for ortho
integer, parameter, private :: &
integer, parameter :: &
LATTICE_ORT_NCLEAVAGE = sum(LATTICE_ORT_NCLEAVAGESYSTEM) !< total # of cleavage systems for ortho
real(pReal), dimension(3+3,LATTICE_ORT_NCLEAVAGE), parameter, private :: &
real(pReal), dimension(3+3,LATTICE_ORT_NCLEAVAGE), parameter :: &
LATTICE_ORT_SYSTEMCLEAVAGE = reshape(real([&
! Cleavage direction Plane normal
0, 1, 0, 1, 0, 0, &
@ -489,7 +491,7 @@ module lattice
end enum
integer(kind(LATTICE_undefined_ID)), dimension(:), allocatable, public, protected :: &
lattice_structure, trans_lattice_structure
lattice_structure
interface lattice_forestProjection ! DEPRECATED, use lattice_forestProjection_edge
@ -541,10 +543,6 @@ module lattice
!> @brief Module initialization
!--------------------------------------------------------------------------------------------------
subroutine lattice_init
use IO, only: &
IO_error
use config, only: &
config_phase
integer :: Nphases
character(len=65536) :: &
@ -559,7 +557,6 @@ subroutine lattice_init
Nphases = size(config_phase)
allocate(lattice_structure(Nphases),source = LATTICE_undefined_ID)
allocate(trans_lattice_structure(Nphases),source = LATTICE_undefined_ID)
allocate(lattice_C66(6,6,Nphases), source=0.0_pReal)
allocate(lattice_C3333(3,3,3,3,Nphases), source=0.0_pReal)
@ -597,14 +594,6 @@ subroutine lattice_init
lattice_structure(p) = LATTICE_ort_ID
end select
tag = 'undefined'
tag = config_phase(p)%getString('trans_lattice_structure',defaultVal=tag)
select case(trim(tag))
case('bcc')
trans_lattice_structure(p) = LATTICE_bcc_ID
case('hex','hexagonal')
trans_lattice_structure(p) = LATTICE_hex_ID
end select
lattice_C66(1,1,p) = config_phase(p)%getFloat('c11',defaultVal=0.0_pReal)
lattice_C66(1,2,p) = config_phase(p)%getFloat('c12',defaultVal=0.0_pReal)
@ -654,15 +643,7 @@ end subroutine lattice_init
!> @brief !!!!!!!DEPRECTATED!!!!!!
!--------------------------------------------------------------------------------------------------
subroutine lattice_initializeStructure(myPhase,CoverA)
use prec, only: &
tol_math_check
use math, only: &
math_sym3333to66, &
math_Voigt66to3333, &
math_cross
use IO, only: &
IO_error
integer, intent(in) :: myPhase
real(pReal), intent(in) :: &
CoverA
@ -690,9 +671,10 @@ subroutine lattice_initializeStructure(myPhase,CoverA)
call IO_error(135,el=i,ip=myPhase,ext_msg='matrix diagonal "el"ement of phase "ip"')
enddo
forall (i = 1:3) &
do i = 1,3
lattice_thermalExpansion33 (1:3,1:3,i,myPhase) = lattice_symmetrize33(lattice_structure(myPhase),&
lattice_thermalExpansion33 (1:3,1:3,i,myPhase))
enddo
lattice_thermalConductivity33 (1:3,1:3,myPhase) = lattice_symmetrize33(lattice_structure(myPhase),&
lattice_thermalConductivity33 (1:3,1:3,myPhase))
@ -763,17 +745,17 @@ pure function lattice_symmetrizeC66(struct,C66)
select case(struct)
case (LATTICE_iso_ID)
forall(k=1:3)
do k=1,3
forall(j=1:3) lattice_symmetrizeC66(k,j) = C66(1,2)
lattice_symmetrizeC66(k,k) = C66(1,1)
lattice_symmetrizeC66(k+3,k+3) = 0.5_pReal*(C66(1,1)-C66(1,2))
end forall
enddo
case (LATTICE_fcc_ID,LATTICE_bcc_ID)
forall(k=1:3)
do k=1,3
forall(j=1:3) lattice_symmetrizeC66(k,j) = C66(1,2)
lattice_symmetrizeC66(k,k) = C66(1,1)
lattice_symmetrizeC66(k+3,k+3) = C66(4,4)
end forall
enddo
case (LATTICE_hex_ID)
lattice_symmetrizeC66(1,1) = C66(1,1)
lattice_symmetrizeC66(2,2) = C66(1,1)
@ -834,7 +816,9 @@ pure function lattice_symmetrize33(struct,T33)
select case(struct)
case (LATTICE_iso_ID,LATTICE_fcc_ID,LATTICE_bcc_ID)
forall(k=1:3) lattice_symmetrize33(k,k) = T33(1,1)
do k=1,3
lattice_symmetrize33(k,k) = T33(1,1)
enddo
case (LATTICE_hex_ID)
lattice_symmetrize33(1,1) = T33(1,1)
lattice_symmetrize33(2,2) = T33(1,1)
@ -854,10 +838,6 @@ end function lattice_symmetrize33
!> @brief figures whether unit quat falls into stereographic standard triangle
!--------------------------------------------------------------------------------------------------
logical pure function lattice_qInSST(Q, struct)
use, intrinsic :: &
IEEE_arithmetic
use math, only: &
math_qToRodrig
real(pReal), dimension(4), intent(in) :: Q ! orientation
integer(kind(LATTICE_undefined_ID)), intent(in) :: struct ! lattice structure
@ -888,11 +868,6 @@ end function lattice_qInSST
!> @brief calculates the disorientation for 2 unit quaternions
!--------------------------------------------------------------------------------------------------
pure function lattice_qDisorientation(Q1, Q2, struct)
use prec, only: &
tol_math_check
use math, only: &
math_qMul, &
math_qConj
real(pReal), dimension(4) :: lattice_qDisorientation
real(pReal), dimension(4), intent(in) :: &
@ -998,8 +973,6 @@ end function lattice_qDisorientation
!> @brief Characteristic shear for twinning
!--------------------------------------------------------------------------------------------------
function lattice_characteristicShear_Twin(Ntwin,structure,CoverA) result(characteristicShear)
use IO, only: &
IO_error
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
character(len=*), intent(in) :: structure !< lattice structure
@ -1077,14 +1050,6 @@ end function lattice_characteristicShear_Twin
!> @brief Rotated elasticity matrices for twinning in 66-vector notation
!--------------------------------------------------------------------------------------------------
function lattice_C66_twin(Ntwin,C66,structure,CoverA)
use IO, only: &
IO_error
use math, only: &
PI, &
math_axisAngleToR, &
math_sym3333to66, &
math_66toSym3333, &
math_rotate_forward3333
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
character(len=*), intent(in) :: structure !< lattice structure
@ -1125,17 +1090,6 @@ end function lattice_C66_twin
!--------------------------------------------------------------------------------------------------
function lattice_C66_trans(Ntrans,C_parent66,structure_target, &
CoverA_trans,a_bcc,a_fcc)
use prec, only: &
tol_math_check
use IO, only: &
IO_error
use math, only: &
INRAD, &
MATH_I3, &
math_axisAngleToR, &
math_sym3333to66, &
math_66toSym3333, &
math_rotate_forward3333
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
character(len=*), intent(in) :: structure_target !< lattice structure
@ -1196,13 +1150,6 @@ function lattice_C66_trans(Ntrans,C_parent66,structure_target, &
! Gröger et al. 2008, Acta Materialia 56 (2008) 5412–5425, table 1
!--------------------------------------------------------------------------------------------------
function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSchmidMatrix)
use IO, only: &
IO_error
use math, only: &
INRAD, &
math_outer, &
math_cross, &
math_axisAngleToR
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
real(pReal), dimension(:), intent(in) :: nonSchmidCoefficients !< non-Schmid coefficients for projections
@ -1246,9 +1193,7 @@ end function lattice_nonSchmidMatrix
!> details only active slip systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) result(interactionMatrix)
use IO, only: &
IO_error
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
real(pReal), dimension(:), intent(in) :: interactionValues !< values for slip-slip interaction
character(len=*), intent(in) :: structure !< lattice structure
@ -1468,8 +1413,6 @@ end function lattice_interaction_SlipBySlip
!> details only active twin systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_interaction_TwinByTwin(Ntwin,interactionValues,structure) result(interactionMatrix)
use IO, only: &
IO_error
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
real(pReal), dimension(:), intent(in) :: interactionValues !< values for twin-twin interaction
@ -1571,8 +1514,6 @@ end function lattice_interaction_TwinByTwin
!> details only active trans systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_interaction_TransByTrans(Ntrans,interactionValues,structure) result(interactionMatrix)
use IO, only: &
IO_error
integer, dimension(:), intent(in) :: Ntrans !< number of active trans systems per family
real(pReal), dimension(:), intent(in) :: interactionValues !< values for trans-trans interaction
@ -1618,8 +1559,6 @@ end function lattice_interaction_TransByTrans
!> details only active slip and twin systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,structure) result(interactionMatrix)
use IO, only: &
IO_error
integer, dimension(:), intent(in) :: Nslip, & !< number of active slip systems per family
Ntwin !< number of active twin systems per family
@ -1760,8 +1699,6 @@ end function lattice_interaction_SlipByTwin
!> details only active slip and trans systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,structure) result(interactionMatrix)
use IO, only: &
IO_error
integer, dimension(:), intent(in) :: Nslip, & !< number of active slip systems per family
Ntrans !< number of active trans systems per family
@ -1818,8 +1755,6 @@ function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,structur
!> details only active twin and slip systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,structure) result(interactionMatrix)
use IO, only: &
IO_error
integer, dimension(:), intent(in) :: Ntwin, & !< number of active twin systems per family
Nslip !< number of active slip systems per family
@ -1898,13 +1833,6 @@ end function lattice_interaction_TwinBySlip
!> details only active slip systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_SchmidMatrix_slip(Nslip,structure,cOverA) result(SchmidMatrix)
use prec, only: &
tol_math_check
use IO, only: &
IO_error
use math, only: &
math_trace33, &
math_outer
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
character(len=*), intent(in) :: structure !< lattice structure
@ -1957,13 +1885,6 @@ end function lattice_SchmidMatrix_slip
!> details only active twin systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_SchmidMatrix_twin(Ntwin,structure,cOverA) result(SchmidMatrix)
use prec, only: &
tol_math_check
use IO, only: &
IO_error
use math, only: &
math_trace33, &
math_outer
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
character(len=*), intent(in) :: structure !< lattice structure
@ -2013,8 +1934,6 @@ function lattice_SchmidMatrix_twin(Ntwin,structure,cOverA) result(SchmidMatrix)
!> details only active twin systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_SchmidMatrix_trans(Ntrans,structure_target,cOverA,a_bcc,a_fcc) result(SchmidMatrix)
use IO, only: &
IO_error
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
real(pReal), intent(in) :: cOverA !< c/a ratio
@ -2041,11 +1960,7 @@ end function lattice_SchmidMatrix_trans
!> details only active cleavage systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_SchmidMatrix_cleavage(Ncleavage,structure,cOverA) result(SchmidMatrix)
use math, only: &
math_outer
use IO, only: &
IO_error
integer, dimension(:), intent(in) :: Ncleavage !< number of active cleavage systems per family
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), intent(in) :: cOverA !< c/a ratio
@ -2154,8 +2069,6 @@ end function lattice_slip_transverse
!> @details: This projection is used to calculate forest hardening for edge dislocations
!--------------------------------------------------------------------------------------------------
function slipProjection_transverse(Nslip,structure,cOverA) result(projection)
use math, only: &
math_inner
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
character(len=*), intent(in) :: structure !< lattice structure
@ -2179,8 +2092,6 @@ end function slipProjection_transverse
!> @details: This projection is used to calculate forest hardening for screw dislocations
!--------------------------------------------------------------------------------------------------
function slipProjection_direction(Nslip,structure,cOverA) result(projection)
use math, only: &
math_inner
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
character(len=*), intent(in) :: structure !< lattice structure
@ -2204,9 +2115,7 @@ end function slipProjection_direction
!> @details Order: Direction, plane (normal), and common perpendicular
!--------------------------------------------------------------------------------------------------
function coordinateSystem_slip(Nslip,structure,cOverA) result(coordinateSystem)
use IO, only: &
IO_error
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), intent(in) :: cOverA !< c/a ratio
@ -2249,8 +2158,6 @@ end function coordinateSystem_slip
!> @brief Populates reduced interaction matrix
!--------------------------------------------------------------------------------------------------
function buildInteraction(reacting_used,acting_used,reacting_max,acting_max,values,matrix)
use IO, only: &
IO_error
integer, dimension(:), intent(in) :: &
reacting_used, & !< # of reacting systems per family as specified in material.config
@ -2295,10 +2202,6 @@ end function buildInteraction
!> @details Order: Direction, plane (normal), and common perpendicular
!--------------------------------------------------------------------------------------------------
function buildCoordinateSystem(active,complete,system,structure,cOverA)
use IO, only: &
IO_error
use math, only: &
math_cross
integer, dimension(:), intent(in) :: &
active, &
@ -2370,16 +2273,6 @@ end function buildCoordinateSystem
! set a_bcc = 0.0 for fcc -> hex transformation
!--------------------------------------------------------------------------------------------------
subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
use prec, only: &
dEq0
use math, only: &
math_cross, &
math_outer, &
math_axisAngleToR, &
INRAD, &
MATH_I3
use IO, only: &
IO_error
integer, dimension(:), intent(in) :: &
Ntrans

34
src/list.f90
View File

@ -3,8 +3,8 @@
!> @brief linked list
!--------------------------------------------------------------------------------------------------
module list
use prec, only: &
pReal
use prec
use IO
implicit none
private
@ -65,10 +65,6 @@ contains
!! to lower case. The data is not stored in the new element but in the current.
!--------------------------------------------------------------------------------------------------
subroutine add(this,string)
use IO, only: &
IO_isBlank, &
IO_lc, &
IO_stringPos
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: string
@ -157,8 +153,6 @@ end subroutine finalizeArray
!> @brief reports wether a given key (string value at first position) exists in the list
!--------------------------------------------------------------------------------------------------
logical function keyExists(this,key)
use IO, only: &
IO_stringValue
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
@ -180,8 +174,6 @@ end function keyExists
!> @details traverses list and counts each occurrence of specified key
!--------------------------------------------------------------------------------------------------
integer function countKeys(this,key)
use IO, only: &
IO_stringValue
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
@ -205,10 +197,6 @@ end function countKeys
!! error unless default is given
!--------------------------------------------------------------------------------------------------
real(pReal) function getFloat(this,key,defaultVal)
use IO, only : &
IO_error, &
IO_stringValue, &
IO_FloatValue
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
@ -241,10 +229,6 @@ end function getFloat
!! error unless default is given
!--------------------------------------------------------------------------------------------------
integer function getInt(this,key,defaultVal)
use IO, only: &
IO_error, &
IO_stringValue, &
IO_IntValue
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
@ -278,9 +262,6 @@ end function getInt
!! the individual chunks are returned
!--------------------------------------------------------------------------------------------------
character(len=65536) function getString(this,key,defaultVal,raw)
use IO, only: &
IO_error, &
IO_stringValue
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
@ -327,10 +308,6 @@ end function getString
!! values from the last occurrence. If key is not found exits with error unless default is given.
!--------------------------------------------------------------------------------------------------
function getFloats(this,key,defaultVal,requiredSize)
use IO, only: &
IO_error, &
IO_stringValue, &
IO_FloatValue
real(pReal), dimension(:), allocatable :: getFloats
class(tPartitionedStringList), target, intent(in) :: this
@ -376,10 +353,6 @@ end function getFloats
!! values from the last occurrence. If key is not found exits with error unless default is given.
!--------------------------------------------------------------------------------------------------
function getInts(this,key,defaultVal,requiredSize)
use IO, only: &
IO_error, &
IO_stringValue, &
IO_IntValue
integer, dimension(:), allocatable :: getInts
class(tPartitionedStringList), target, intent(in) :: this
@ -426,9 +399,6 @@ end function getInts
!! If raw is true, the the complete string is returned, otherwise the individual chunks are returned
!--------------------------------------------------------------------------------------------------
function getStrings(this,key,defaultVal,raw)
use IO, only: &
IO_error, &
IO_StringValue
character(len=65536),dimension(:), allocatable :: getStrings
class(tPartitionedStringList),target, intent(in) :: this

29
src/math.f90
View File

@ -10,12 +10,20 @@ module math
use future
implicit none
real(pReal), parameter, public :: PI = acos(-1.0_pReal) !< ratio of a circle's circumference to its diameter
real(pReal), parameter, public :: INDEG = 180.0_pReal/PI !< conversion from radian into degree
real(pReal), parameter, public :: INRAD = PI/180.0_pReal !< conversion from degree into radian
complex(pReal), parameter, public :: TWOPIIMG = cmplx(0.0_pReal,2.0_pReal*PI) !< Re(0.0), Im(2xPi)
public
#if __INTEL_COMPILER >= 1900
! do not make use associated entities available to other modules
private :: &
prec, &
future
#endif
real(pReal), dimension(3,3), parameter, public :: &
real(pReal), parameter :: PI = acos(-1.0_pReal) !< ratio of a circle's circumference to its diameter
real(pReal), parameter :: INDEG = 180.0_pReal/PI !< conversion from radian into degree
real(pReal), parameter :: INRAD = PI/180.0_pReal !< conversion from degree into radian
complex(pReal), parameter :: TWOPIIMG = cmplx(0.0_pReal,2.0_pReal*PI) !< Re(0.0), Im(2xPi)
real(pReal), dimension(3,3), parameter :: &
MATH_I3 = reshape([&
1.0_pReal,0.0_pReal,0.0_pReal, &
0.0_pReal,1.0_pReal,0.0_pReal, &
@ -75,7 +83,7 @@ module math
!---------------------------------------------------------------------------------------------------
private :: &
math_check
unitTest
contains
@ -116,14 +124,15 @@ subroutine math_init
write(6,'(a,4(/,26x,f17.14),/)') ' start of random sequence: ', randTest
call random_seed(put = randInit)
call math_check
call unitTest
end subroutine math_init
!--------------------------------------------------------------------------------------------------
!> @brief check correctness of (some) math functions
!--------------------------------------------------------------------------------------------------
subroutine math_check
subroutine unitTest
use IO, only: IO_error
character(len=64) :: error_msg
@ -145,7 +154,7 @@ subroutine math_check
call IO_error(401,ext_msg=error_msg)
endif
end subroutine math_check
end subroutine unitTest
!--------------------------------------------------------------------------------------------------
@ -274,6 +283,7 @@ pure function math_identity2nd(dimen)
end function math_identity2nd
!--------------------------------------------------------------------------------------------------
!> @brief symmetric fourth rank identity tensor of specified dimension
! from http://en.wikipedia.org/wiki/Tensor_derivative_(continuum_mechanics)#Derivative_of_a_second-order_tensor_with_respect_to_itself
@ -626,6 +636,7 @@ pure function math_skew33(m)
end function math_skew33
!--------------------------------------------------------------------------------------------------
!> @brief hydrostatic part of a 33 matrix
!--------------------------------------------------------------------------------------------------

14
src/mesh/DAMASK_FEM.f90
View File

@ -28,8 +28,7 @@ program DAMASK_FEM
IO_intOut, &
IO_warning
use math ! need to include the whole module for FFTW
use CPFEM2, only: &
CPFEM_initAll
use CPFEM2
use FEsolving, only: &
restartWrite, &
restartInc
@ -114,7 +113,7 @@ program DAMASK_FEM
write(6,'(/,a)') ' <<<+- DAMASK_FEM init -+>>>'
! reading basic information from load case file and allocate data structure containing load cases
call DMGetDimension(geomMesh,dimPlex,ierr)! CHKERRQ(ierr) !< dimension of mesh (2D or 3D)
call DMGetDimension(geomMesh,dimPlex,ierr); CHKERRA(ierr) !< dimension of mesh (2D or 3D)
nActiveFields = 1
allocate(solres(nActiveFields))
@ -394,8 +393,7 @@ program DAMASK_FEM
cutBack = .False.
if(.not. all(solres(:)%converged .and. solres(:)%stagConverged)) then ! no solution found
if (cutBackLevel < maxCutBack) then ! do cut back
if (worldrank == 0) &
write(6,'(/,a)') ' cut back detected'
write(6,'(/,a)') ' cut back detected'
cutBack = .True.
stepFraction = (stepFraction - 1_pInt) * subStepFactor ! adjust to new denominator
cutBackLevel = cutBackLevel + 1_pInt
@ -403,7 +401,7 @@ program DAMASK_FEM
timeinc = timeinc/2.0_pReal
else ! default behavior, exit if spectral solver does not converge
call IO_warning(850_pInt)
call quit(-1_pInt*(lastRestartWritten+1_pInt)) ! quit and provide information about last restart inc written (e.g. for regridding) ! continue from non-converged solution and start guessing after accepted (sub)inc
call quit(-1_pInt*(lastRestartWritten+1_pInt)) ! quit and provide information about last restart inc written
endif
else
guess = .true. ! start guessing after first converged (sub)inc
@ -428,7 +426,8 @@ program DAMASK_FEM
endif; flush(6)
if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0_pInt) then ! at output frequency
write(6,'(1/,a)') ' ToDo: ... writing results to file ......................................'
write(6,'(1/,a)') ' ... writing results to file ......................................'
call CPFEM_results(totalIncsCounter,time)
endif
if ( loadCases(currentLoadCase)%restartFrequency > 0_pInt & ! writing of restart info requested ...
.and. mod(inc,loadCases(currentLoadCase)%restartFrequency) == 0_pInt) then ! ... and at frequency of writing restart information
@ -452,7 +451,6 @@ program DAMASK_FEM
real(convergedCounter, pReal)/&
real(notConvergedCounter + convergedCounter,pReal)*100.0_pReal, ' %) increments converged!'
flush(6)
call MPI_file_close(fileUnit,ierr)
close(statUnit)
if (notConvergedCounter > 0_pInt) call quit(2_pInt) ! error if some are not converged

66
src/mesh/FEM_mech.f90
View File

@ -84,11 +84,9 @@ subroutine FEM_mech_init(fieldBC)
PetscDS :: mechDS
PetscDualSpace :: mechDualSpace
DMLabel :: BCLabel
PetscInt, dimension(:), allocatable, target :: numComp, numDoF, bcField
PetscInt, dimension(:), pointer :: pNumComp, pNumDof, pBcField, pBcPoint
PetscInt :: numBC, bcSize, nc
IS :: bcPoint
IS, allocatable, target :: bcComps(:), bcPoints(:)
IS, pointer :: pBcComps(:), pBcPoints(:)
PetscSection :: section
PetscInt :: field, faceSet, topologDim, nNodalPoints
@ -98,7 +96,7 @@ subroutine FEM_mech_init(fieldBC)
PetscScalar, pointer :: px_scal(:)
PetscScalar, allocatable, target :: x_scal(:)
PetscReal :: detJ
PetscReal, allocatable, target :: v0(:), cellJ(:), invcellJ(:), cellJMat(:,:)
PetscReal, allocatable, target :: cellJMat(:,:)
PetscReal, pointer :: pV0(:), pCellJ(:), pInvcellJ(:)
PetscInt :: cellStart, cellEnd, cell, basis
character(len=7) :: prefix = 'mechFE_'
@ -139,26 +137,26 @@ subroutine FEM_mech_init(fieldBC)
call DMGetLabel(mech_mesh,'Face Sets',BCLabel,ierr); CHKERRQ(ierr)
call DMPlexLabelComplete(mech_mesh,BCLabel,ierr); CHKERRQ(ierr)
call DMGetSection(mech_mesh,section,ierr); CHKERRQ(ierr)
allocate(numComp(1), source=dimPlex); pNumComp => numComp
allocate(numDof(dimPlex+1), source = 0); pNumDof => numDof
allocate(pnumComp(1), source=dimPlex)
allocate(pnumDof(dimPlex+1), source = 0)
do topologDim = 0, dimPlex
call DMPlexGetDepthStratum(mech_mesh,topologDim,cellStart,cellEnd,ierr)
CHKERRQ(ierr)
call PetscSectionGetDof(section,cellStart,numDof(topologDim+1),ierr)
call PetscSectionGetDof(section,cellStart,pnumDof(topologDim+1),ierr)
CHKERRQ(ierr)
enddo
numBC = 0
do field = 1, dimPlex; do faceSet = 1, mesh_Nboundaries
if (fieldBC%componentBC(field)%Mask(faceSet)) numBC = numBC + 1
enddo; enddo
allocate(bcField(numBC), source=0); pBcField => bcField
allocate(bcComps(numBC)); pBcComps => bcComps
allocate(bcPoints(numBC)); pBcPoints => bcPoints
allocate(pbcField(numBC), source=0)
allocate(pbcComps(numBC))
allocate(pbcPoints(numBC))
numBC = 0
do field = 1, dimPlex; do faceSet = 1, mesh_Nboundaries
if (fieldBC%componentBC(field)%Mask(faceSet)) then
numBC = numBC + 1
call ISCreateGeneral(PETSC_COMM_WORLD,1,[field-1],PETSC_COPY_VALUES,bcComps(numBC),ierr)
call ISCreateGeneral(PETSC_COMM_WORLD,1,[field-1],PETSC_COPY_VALUES,pbcComps(numBC),ierr)
CHKERRQ(ierr)
call DMGetStratumSize(mech_mesh,'Face Sets',mesh_boundaries(faceSet),bcSize,ierr)
CHKERRQ(ierr)
@ -166,12 +164,12 @@ subroutine FEM_mech_init(fieldBC)
call DMGetStratumIS(mech_mesh,'Face Sets',mesh_boundaries(faceSet),bcPoint,ierr)
CHKERRQ(ierr)
call ISGetIndicesF90(bcPoint,pBcPoint,ierr); CHKERRQ(ierr)
call ISCreateGeneral(PETSC_COMM_WORLD,bcSize,pBcPoint,PETSC_COPY_VALUES,bcPoints(numBC),ierr)
call ISCreateGeneral(PETSC_COMM_WORLD,bcSize,pBcPoint,PETSC_COPY_VALUES,pbcPoints(numBC),ierr)
CHKERRQ(ierr)
call ISRestoreIndicesF90(bcPoint,pBcPoint,ierr); CHKERRQ(ierr)
call ISDestroy(bcPoint,ierr); CHKERRQ(ierr)
else
call ISCreateGeneral(PETSC_COMM_WORLD,0,[0],PETSC_COPY_VALUES,bcPoints(numBC),ierr)
call ISCreateGeneral(PETSC_COMM_WORLD,0,[0],PETSC_COPY_VALUES,pbcPoints(numBC),ierr)
CHKERRQ(ierr)
endif
endif
@ -182,7 +180,7 @@ subroutine FEM_mech_init(fieldBC)
CHKERRQ(ierr)
call DMSetSection(mech_mesh,section,ierr); CHKERRQ(ierr)
do faceSet = 1, numBC
call ISDestroy(bcPoints(faceSet),ierr); CHKERRQ(ierr)
call ISDestroy(pbcPoints(faceSet),ierr); CHKERRQ(ierr)
enddo
!--------------------------------------------------------------------------------------------------
@ -213,13 +211,10 @@ subroutine FEM_mech_init(fieldBC)
allocate(nodalWeights(1))
nodalPointsP => nodalPoints
nodalWeightsP => nodalWeights
allocate(v0(dimPlex))
allocate(cellJ(dimPlex*dimPlex))
allocate(invcellJ(dimPlex*dimPlex))
allocate(pv0(dimPlex))
allocate(pcellJ(dimPlex*dimPlex))
allocate(pinvcellJ(dimPlex*dimPlex))
allocate(cellJMat(dimPlex,dimPlex))
pV0 => v0
pCellJ => cellJ
pInvcellJ => invcellJ
call DMGetSection(mech_mesh,section,ierr); CHKERRQ(ierr)
call DMGetDS(mech_mesh,mechDS,ierr); CHKERRQ(ierr)
call PetscDSGetDiscretization(mechDS,0,mechFE,ierr)
@ -325,22 +320,19 @@ subroutine FEM_mech_formResidual(dm_local,xx_local,f_local,dummy,ierr)
PetscScalar, dimension(:), pointer :: x_scal, pf_scal
PetscScalar, target :: f_scal(cellDof)
PetscReal :: detJ, IcellJMat(dimPlex,dimPlex)
PetscReal, target :: v0(dimPlex), cellJ(dimPlex*dimPlex), &
invcellJ(dimPlex*dimPlex)
PetscReal, pointer :: pV0(:), pCellJ(:), pInvcellJ(:)
PetscReal, pointer :: basisField(:), basisFieldDer(:)
PetscReal, pointer,dimension(:) :: pV0, pCellJ, pInvcellJ, basisField, basisFieldDer
PetscInt :: cellStart, cellEnd, cell, field, face, &
qPt, basis, comp, cidx
PetscReal :: detFAvg
PetscReal :: BMat(dimPlex*dimPlex,cellDof)
PetscObject :: dummy
PetscObject,intent(in) :: dummy
PetscInt :: bcSize
IS :: bcPoints
PetscErrorCode :: ierr
pV0 => v0
pCellJ => cellJ
pInvcellJ => invcellJ
allocate(pV0(dimPlex))
allocate(pcellJ(dimPlex**2))
allocate(pinvcellJ(dimPlex**2))
call DMGetSection(dm_local,section,ierr); CHKERRQ(ierr)
call DMGetDS(dm_local,prob,ierr); CHKERRQ(ierr)
call PetscDSGetTabulation(prob,0,basisField,basisFieldDer,ierr)
@ -460,13 +452,11 @@ subroutine FEM_mech_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr)
Vec :: x_local, xx_local
Mat :: Jac_pre, Jac
PetscSection :: section, gSection
PetscReal :: detJ, IcellJMat(dimPlex,dimPlex)
PetscReal, target :: v0(dimPlex), cellJ(dimPlex*dimPlex), &
invcellJ(dimPlex*dimPlex)
PetscReal :: detJ
PetscReal, dimension(:), pointer :: basisField, basisFieldDer, &
pV0, pCellJ, pInvcellJ
PetscInt :: cellStart, cellEnd, cell, field, face, &
qPt, basis, comp, cidx
qPt, basis, comp, cidx,bcSize
PetscScalar,dimension(cellDOF,cellDOF), target :: K_e, &
K_eA , &
K_eB
@ -477,14 +467,14 @@ subroutine FEM_mech_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr)
MatB (1 ,cellDof)
PetscScalar, dimension(:), pointer :: pK_e, x_scal
PetscReal, dimension(3,3) :: F, FAvg, FInv
PetscObject :: dummy
PetscInt :: bcSize
PetscObject, intent(in) :: dummy
IS :: bcPoints
PetscErrorCode :: ierr
pV0 => v0
pCellJ => cellJ
pInvcellJ => invcellJ
allocate(pV0(dimPlex))
allocate(pcellJ(dimPlex**2))
allocate(pinvcellJ(dimPlex**2))
call MatSetOption(Jac,MAT_KEEP_NONZERO_PATTERN,PETSC_TRUE,ierr); CHKERRQ(ierr)
call MatSetOption(Jac,MAT_NEW_NONZERO_ALLOCATION_ERR,PETSC_FALSE,ierr); CHKERRQ(ierr)
call MatZeroEntries(Jac,ierr); CHKERRQ(ierr)
@ -513,7 +503,6 @@ subroutine FEM_mech_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr)
CHKERRQ(ierr)
call DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,ierr)
CHKERRQ(ierr)
IcellJMat = reshape(pInvcellJ, shape = [dimPlex,dimPlex])
K_eA = 0.0
K_eB = 0.0
MatB = 0.0
@ -525,7 +514,8 @@ subroutine FEM_mech_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr)
do comp = 0, dimPlex-1
cidx = basis*dimPlex+comp
BMat(comp*dimPlex+1:(comp+1)*dimPlex,basis*dimPlex+comp+1) = &
matmul(IcellJMat,basisFieldDer((((qPt*nBasis + basis)*dimPlex + comp)*dimPlex+comp )*dimPlex+1: &
matmul( reshape(pInvcellJ, shape = [dimPlex,dimPlex]),&
basisFieldDer((((qPt*nBasis + basis)*dimPlex + comp)*dimPlex+comp )*dimPlex+1: &
(((qPt*nBasis + basis)*dimPlex + comp)*dimPlex+comp+1)*dimPlex))
enddo
enddo

40
src/mesh/FEM_utilities.f90
View File

@ -24,9 +24,7 @@ use PETScis
! grid related information information
real(pReal), public :: wgt !< weighting factor 1/Nelems
!--------------------------------------------------------------------------------------------------
! output data
Vec, public :: coordinatesVec
!--------------------------------------------------------------------------------------------------
! field labels information
character(len=*), parameter, public :: &
@ -53,7 +51,6 @@ use PETScis
type, public :: tSolutionState !< return type of solution from FEM solver variants
logical :: converged = .true.
logical :: stagConverged = .true.
logical :: regrid = .false.
integer(pInt) :: iterationsNeeded = 0_pInt
end type tSolutionState
@ -79,18 +76,6 @@ use PETScis
integer(pInt), allocatable :: faceID(:)
type(tFieldBC), allocatable :: fieldBC(:)
end type tLoadCase
type, public :: tFEMInterpolation
integer(pInt) :: n
real(pReal), dimension(:,:) , allocatable :: shapeFunc, shapeDerivReal, geomShapeDerivIso
real(pReal), dimension(:,:,:), allocatable :: shapeDerivIso
end type tFEMInterpolation
type, public :: tQuadrature
integer(pInt) :: n
real(pReal), dimension(:) , allocatable :: Weights
real(pReal), dimension(:,:), allocatable :: Points
end type tQuadrature
public :: &
utilities_init, &
@ -119,11 +104,8 @@ subroutine utilities_init
use math ! must use the whole module for use of FFTW
use mesh, only: &
mesh_NcpElemsGlobal, &
mesh_maxNips, &
geomMesh
implicit none
mesh_maxNips
character(len=1024) :: petsc_optionsPhysics
PetscErrorCode :: ierr
@ -157,35 +139,21 @@ end subroutine utilities_init
!> @brief calculates constitutive response
!--------------------------------------------------------------------------------------------------
subroutine utilities_constitutiveResponse(timeinc,P_av,forwardData)
use math, only: &
math_det33
use FEsolving, only: &
restartWrite
use homogenization, only: &
materialpoint_P, &
materialpoint_stressAndItsTangent
implicit none
real(pReal), intent(in) :: timeinc !< loading time
logical, intent(in) :: forwardData !< age results
real(pReal),intent(out), dimension(3,3) :: P_av !< average PK stress
logical :: &
age
PetscErrorCode :: ierr
write(6,'(/,a)') ' ... evaluating constitutive response ......................................'
age = .False.
if (forwardData) then ! aging results
age = .True.
endif
if (cutBack) then ! restore saved variables
age = .False.
endif
call materialpoint_stressAndItsTangent(.true.,timeinc) ! calculate P field
restartWrite = .false. ! reset restartWrite status
@ -202,8 +170,6 @@ end subroutine utilities_constitutiveResponse
!--------------------------------------------------------------------------------------------------
subroutine utilities_projectBCValues(localVec,section,field,comp,bcPointsIS,BCValue,BCDotValue,timeinc)
implicit none
Vec :: localVec
PetscInt :: field, comp, nBcPoints, point, dof, numDof, numComp, offset
PetscSection :: section

562
src/mesh_grid.f90
View File

@ -7,18 +7,14 @@
!--------------------------------------------------------------------------------------------------
module mesh
use, intrinsic :: iso_c_binding
use prec, only: pReal, pInt
use prec
use geometry_plastic_nonlocal
use mesh_base
implicit none
private
integer(pInt), public, protected :: &
mesh_Nnodes, & !< total number of nodes in mesh
mesh_Ncellnodes, & !< total number of cell nodes in mesh (including duplicates)
mesh_Ncells, & !< total number of cells in mesh
mesh_maxNipNeighbors, & !< max number of IP neighbors in any CP element
mesh_maxNsharedElems !< max number of CP elements sharing a node
mesh_Nnodes
integer(pInt), dimension(:), allocatable, private :: &
microGlobal
@ -34,9 +30,9 @@ module mesh
real(pReal), public, protected :: &
mesh_unitlength !< physical length of one unit in mesh
real(pReal), dimension(:,:), allocatable, public :: &
mesh_node, & !< node x,y,z coordinates (after deformation! ONLY FOR MARC!!!)
mesh_cellnode !< cell node x,y,z coordinates (after deformation! ONLY FOR MARC!!!)
real(pReal), dimension(:,:), allocatable, private :: &
mesh_node !< node x,y,z coordinates (after deformation! ONLY FOR MARC!!!)
real(pReal), dimension(:,:), allocatable, public, protected :: &
mesh_ipVolume, & !< volume associated with IP (initially!)
@ -53,56 +49,8 @@ module mesh
logical, dimension(3), public, parameter :: mesh_periodicSurface = .true. !< flag indicating periodic outer surfaces (used for fluxes)
integer(pInt), dimension(:,:), allocatable, private :: &
mesh_cellnodeParent !< cellnode's parent element ID, cellnode's intra-element ID
integer(pInt),dimension(:,:,:), allocatable, private :: &
mesh_cell !< cell connectivity for each element,ip/cell
integer(pInt), dimension(:,:,:), allocatable, private :: &
FE_cellface !< list of intra-cell cell node IDs that constitute the cell faces of a specific type of cell
! These definitions should actually reside in the FE-solver specific part (different for MARC/ABAQUS)
! Hence, I suggest to prefix with "FE_"
integer(pInt), parameter, private :: &
FE_Ngeomtypes = 10_pInt, &
FE_Ncelltypes = 4_pInt, &
FE_maxNmatchingNodesPerFace = 4_pInt, &
FE_maxNfaces = 6_pInt, &
FE_maxNcellnodesPerCell = 8_pInt, &
FE_maxNcellfaces = 6_pInt, &
FE_maxNcellnodesPerCellface = 4_pInt
integer(pInt), dimension(FE_Ncelltypes), parameter, private :: FE_NcellnodesPerCell = & !< number of cell nodes in a specific cell type
int([ &
3, & ! (2D 3node)
4, & ! (2D 4node)
4, & ! (3D 4node)
8 & ! (3D 8node)
],pInt)
integer(pInt), dimension(FE_Ncelltypes), parameter, private :: FE_NcellnodesPerCellface = & !< number of cell nodes per cell face in a specific cell type
int([&
2, & ! (2D 3node)
2, & ! (2D 4node)
3, & ! (3D 4node)
4 & ! (3D 8node)
],pInt)
integer(pInt), dimension(FE_Ncelltypes), parameter, private :: FE_NipNeighbors = & !< number of ip neighbors / cell faces in a specific cell type
int([&
3, & ! (2D 3node)
4, & ! (2D 4node)
4, & ! (3D 4node)
6 & ! (3D 8node)
],pInt)
! grid specific
integer(pInt), dimension(3), public, protected :: &
grid !< (global) grid
integer(pInt), public, protected :: &
@ -116,18 +64,14 @@ integer(pInt), dimension(:,:), allocatable, private :: &
size3offset !< (local) size offset in 3rd direction
public :: &
mesh_init, &
mesh_cellCenterCoordinates
mesh_init
private :: &
mesh_build_cellconnectivity, &
mesh_build_ipAreas, &
mesh_build_FEdata, &
mesh_build_ipNormals, &
mesh_spectral_build_nodes, &
mesh_spectral_build_elements, &
mesh_spectral_build_ipNeighborhood, &
mesh_build_cellnodes, &
mesh_build_ipVolumes, &
mesh_build_ipCoordinates
type, public, extends(tMesh) :: tMesh_grid
@ -190,9 +134,8 @@ subroutine mesh_init(ip,el)
implicit none
include 'fftw3-mpi.f03'
integer(C_INTPTR_T) :: devNull, local_K, local_K_offset
integer :: ierr, worldsize
integer :: ierr, worldsize, j
integer(pInt), intent(in), optional :: el, ip
integer(pInt) :: j
logical :: myDebug
write(6,'(/,a)') ' <<<+- mesh init -+>>>'
@ -225,31 +168,31 @@ subroutine mesh_init(ip,el)
mesh_Nnodes = product(grid(1:2) + 1_pInt)*(grid3 + 1_pInt)
call mesh_spectral_build_nodes()
mesh_node0 = mesh_spectral_build_nodes()
mesh_node = mesh_node0
if (myDebug) write(6,'(a)') ' Built nodes'; flush(6)
call theMesh%init(mesh_node)
call theMesh%setNelems(product(grid(1:2))*grid3)
mesh_homogenizationAt = mesh_homogenizationAt(product(grid(1:2))*grid3) ! reallocate/shrink in case of MPI
mesh_maxNipNeighbors = theMesh%elem%nIPneighbors
call mesh_spectral_build_elements()
mesh_homogenizationAt = mesh_homogenizationAt(product(grid(1:2))*grid3Offset+1: &
product(grid(1:2))*(grid3Offset+grid3)) ! reallocate/shrink in case of MPI
if (myDebug) write(6,'(a)') ' Built elements'; flush(6)
call mesh_build_FEdata ! get properties of the different types of elements
call mesh_build_cellconnectivity
if (myDebug) write(6,'(a)') ' Built cell connectivity'; flush(6)
mesh_cellnode = mesh_build_cellnodes(mesh_node,mesh_Ncellnodes)
if (myDebug) write(6,'(a)') ' Built cell nodes'; flush(6)
call mesh_build_ipCoordinates
mesh_ipCoordinates = mesh_build_ipCoordinates()
if (myDebug) write(6,'(a)') ' Built IP coordinates'; flush(6)
call mesh_build_ipVolumes
allocate(mesh_ipVolume(1,theMesh%nElems),source=product([geomSize(1:2),size3]/real([grid(1:2),grid3])))
if (myDebug) write(6,'(a)') ' Built IP volumes'; flush(6)
call mesh_build_ipAreas
mesh_ipArea = mesh_build_ipAreas()
mesh_ipAreaNormal = mesh_build_ipNormals()
if (myDebug) write(6,'(a)') ' Built IP areas'; flush(6)
call mesh_spectral_build_ipNeighborhood
call geometry_plastic_nonlocal_set_IPneighborhood(mesh_ipNeighborhood)
if (myDebug) write(6,'(a)') ' Built IP neighborhood'; flush(6)
@ -264,13 +207,10 @@ subroutine mesh_init(ip,el)
!!!! COMPATIBILITY HACK !!!!
! for a homogeneous mesh, all elements have the same number of IPs and and cell nodes.
! hence, xxPerElem instead of maxXX
! better name
theMesh%homogenizationAt = mesh_element(3,:)
theMesh%microstructureAt = mesh_element(4,:)
!!!!!!!!!!!!!!!!!!!!!!!!
deallocate(mesh_cell)
end subroutine mesh_init
@ -394,7 +334,7 @@ subroutine mesh_spectral_read_grid()
allocate(mesh_homogenizationAt(product(grid)), source = h) ! too large in case of MPI (shrink later, not very elegant)
!--------------------------------------------------------------------------------------------------
! read and interprete content
! read and interpret content
e = 1_pInt
do while (startPos < len(rawData))
endPos = startPos + index(rawData(startPos:),new_line('')) - 1_pInt
@ -429,44 +369,53 @@ subroutine mesh_spectral_read_grid()
end subroutine mesh_spectral_read_grid
!--------------------------------------------------------------------------------------------------
!> @brief Store x,y,z coordinates of all nodes in mesh.
!! Allocates global arrays 'mesh_node0' and 'mesh_node'
!--------------------------------------------------------------------------------------------------
subroutine mesh_spectral_build_nodes()
!---------------------------------------------------------------------------------------------------
!> @brief Calculates position of nodes (pretend to be an element)
!---------------------------------------------------------------------------------------------------
pure function mesh_spectral_build_nodes()
implicit none
integer(pInt) :: n
real(pReal), dimension(3,mesh_Nnodes) :: mesh_spectral_build_nodes
integer :: n,a,b,c
allocate (mesh_node0 (3,mesh_Nnodes), source = 0.0_pReal)
n = 0
do c = 0, grid3
do b = 0, grid(2)
do a = 0, grid(1)
n = n + 1
mesh_spectral_build_nodes(1:3,n) = geomSize/real(grid,pReal) * real([a,b,grid3Offset+c],pReal)
enddo
enddo
enddo
forall (n = 0_pInt:mesh_Nnodes-1_pInt)
mesh_node0(1,n+1_pInt) = mesh_unitlength * &
geomSize(1)*real(mod(n,(grid(1)+1_pInt) ),pReal) &
/ real(grid(1),pReal)
mesh_node0(2,n+1_pInt) = mesh_unitlength * &
geomSize(2)*real(mod(n/(grid(1)+1_pInt),(grid(2)+1_pInt)),pReal) &
/ real(grid(2),pReal)
mesh_node0(3,n+1_pInt) = mesh_unitlength * &
size3*real(mod(n/(grid(1)+1_pInt)/(grid(2)+1_pInt),(grid3+1_pInt)),pReal) &
/ real(grid3,pReal) + &
size3offset
end forall
end function mesh_spectral_build_nodes
mesh_node = mesh_node0
end subroutine mesh_spectral_build_nodes
!---------------------------------------------------------------------------------------------------
!> @brief Calculates position of IPs/cell centres (pretend to be an element)
!---------------------------------------------------------------------------------------------------
function mesh_build_ipCoordinates()
real(pReal), dimension(3,1,theMesh%nElems) :: mesh_build_ipCoordinates
integer :: n,a,b,c
n = 0
do c = 1, grid3
do b = 1, grid(2)
do a = 1, grid(1)
n = n + 1
mesh_build_ipCoordinates(1:3,1,n) = geomSize/real(grid,pReal) * (real([a,b,grid3Offset+c],pReal) -0.5_pReal)
enddo
enddo
enddo
end function mesh_build_ipCoordinates
!--------------------------------------------------------------------------------------------------
!> @brief Store FEid, type, material, texture, and node list per element.
!! Allocates global array 'mesh_element'
!> @todo does the IO_error makes sense?
!--------------------------------------------------------------------------------------------------
subroutine mesh_spectral_build_elements()
use IO, only: &
IO_error
implicit none
integer(pInt) :: &
e, &
elemOffset
@ -475,11 +424,9 @@ subroutine mesh_spectral_build_elements()
allocate(mesh_element (4_pInt+8_pInt,theMesh%nElems), source = 0_pInt)
elemOffset = product(grid(1:2))*grid3Offset
e = 0_pInt
do while (e < theMesh%nElems) ! fill expected number of elements, stop at end of data
e = e+1_pInt ! valid element entry
do e=1, theMesh%nElems
mesh_element( 1,e) = -1_pInt ! DEPRECATED
mesh_element( 2,e) = 10_pInt
mesh_element( 2,e) = -1_pInt ! DEPRECATED
mesh_element( 3,e) = mesh_homogenizationAt(e)
mesh_element( 4,e) = microGlobal(e+elemOffset) ! microstructure
mesh_element( 5,e) = e + (e-1_pInt)/grid(1) + &
@ -493,8 +440,6 @@ subroutine mesh_spectral_build_elements()
mesh_element(12,e) = mesh_element(9,e) + grid(1) + 1_pInt
enddo
if (e /= theMesh%nElems) call IO_error(880_pInt,e)
end subroutine mesh_spectral_build_elements
@ -508,7 +453,7 @@ subroutine mesh_spectral_build_ipNeighborhood
integer(pInt) :: &
x,y,z, &
e
allocate(mesh_ipNeighborhood(3,theMesh%elem%nIPneighbors,theMesh%elem%nIPs,theMesh%nElems),source=0_pInt)
allocate(mesh_ipNeighborhood(3,6,1,theMesh%nElems),source=0_pInt)
e = 0_pInt
do z = 0_pInt,grid3-1_pInt
@ -562,7 +507,6 @@ function mesh_nodesAroundCentres(gDim,Favg,centres) result(nodes)
debug_level, &
debug_levelBasic
implicit none
real(pReal), intent(in), dimension(:,:,:,:) :: &
centres
real(pReal), dimension(3,size(centres,2)+1,size(centres,3)+1,size(centres,4)+1) :: &
@ -641,385 +585,35 @@ function mesh_nodesAroundCentres(gDim,Favg,centres) result(nodes)
end function mesh_nodesAroundCentres
!#################################################################################################################
!#################################################################################################################
!#################################################################################################################
! The following routines are not solver specific and should be included in mesh_base (most likely in modified form)
!#################################################################################################################
!#################################################################################################################
!#################################################################################################################
!--------------------------------------------------------------------------------------------------
!> @brief Split CP elements into cells.
!> @details Build a mapping between cells and the corresponding cell nodes ('mesh_cell').
!> Cell nodes that are also matching nodes are unique in the list of cell nodes,
!> all others (currently) might be stored more than once.
!> Also allocates the 'mesh_node' array.
!> @brief calculation of IP interface areas, allocate globals '_ipArea', and '_ipAreaNormal'
!--------------------------------------------------------------------------------------------------
subroutine mesh_build_cellconnectivity
pure function mesh_build_ipAreas()
implicit none
integer(pInt), dimension(:), allocatable :: &
matchingNode2cellnode
integer(pInt), dimension(:,:), allocatable :: &
cellnodeParent
integer(pInt), dimension(theMesh%elem%Ncellnodes) :: &
localCellnode2globalCellnode
integer(pInt) :: &
e,n,i, &
matchingNodeID, &
localCellnodeID
integer(pInt), dimension(FE_Ngeomtypes), parameter :: FE_NmatchingNodes = & !< number of nodes that are needed for face matching in a specific type of element geometry
int([ &
3, & ! element 6 (2D 3node 1ip)
3, & ! element 125 (2D 6node 3ip)
4, & ! element 11 (2D 4node 4ip)
4, & ! element 27 (2D 8node 9ip)
4, & ! element 134 (3D 4node 1ip)
4, & ! element 127 (3D 10node 4ip)
6, & ! element 136 (3D 6node 6ip)
8, & ! element 117 (3D 8node 1ip)
8, & ! element 7 (3D 8node 8ip)
8 & ! element 21 (3D 20node 27ip)
],pInt)
real(pReal), dimension(6,1,theMesh%nElems) :: mesh_build_ipAreas
allocate(mesh_cell(FE_maxNcellnodesPerCell,theMesh%elem%nIPs,theMesh%nElems), source=0_pInt)
allocate(matchingNode2cellnode(theMesh%nNodes), source=0_pInt)
allocate(cellnodeParent(2_pInt,theMesh%elem%Ncellnodes*theMesh%nElems), source=0_pInt)
mesh_Ncells = theMesh%nElems*theMesh%elem%nIPs
!--------------------------------------------------------------------------------------------------
! Count cell nodes (including duplicates) and generate cell connectivity list
mesh_Ncellnodes = 0_pInt
do e = 1_pInt,theMesh%nElems
localCellnode2globalCellnode = 0_pInt
do i = 1_pInt,theMesh%elem%nIPs
do n = 1_pInt,theMesh%elem%NcellnodesPerCell
localCellnodeID = theMesh%elem%cell(n,i)
if (localCellnodeID <= FE_NmatchingNodes(theMesh%elem%geomType)) then ! this cell node is a matching node
matchingNodeID = mesh_element(4_pInt+localCellnodeID,e)
if (matchingNode2cellnode(matchingNodeID) == 0_pInt) then ! if this matching node does not yet exist in the glbal cell node list ...
mesh_Ncellnodes = mesh_Ncellnodes + 1_pInt ! ... count it as cell node ...
matchingNode2cellnode(matchingNodeID) = mesh_Ncellnodes ! ... and remember its global ID
cellnodeParent(1_pInt,mesh_Ncellnodes) = e ! ... and where it belongs to
cellnodeParent(2_pInt,mesh_Ncellnodes) = localCellnodeID
endif
mesh_cell(n,i,e) = matchingNode2cellnode(matchingNodeID)
else ! this cell node is no matching node
if (localCellnode2globalCellnode(localCellnodeID) == 0_pInt) then ! if this local cell node does not yet exist in the global cell node list ...
mesh_Ncellnodes = mesh_Ncellnodes + 1_pInt ! ... count it as cell node ...
localCellnode2globalCellnode(localCellnodeID) = mesh_Ncellnodes ! ... and remember its global ID ...
cellnodeParent(1_pInt,mesh_Ncellnodes) = e ! ... and it belongs to
cellnodeParent(2_pInt,mesh_Ncellnodes) = localCellnodeID
endif
mesh_cell(n,i,e) = localCellnode2globalCellnode(localCellnodeID)
endif
enddo
enddo
enddo
allocate(mesh_cellnodeParent(2_pInt,mesh_Ncellnodes))
allocate(mesh_cellnode(3_pInt,mesh_Ncellnodes))
forall(n = 1_pInt:mesh_Ncellnodes)
mesh_cellnodeParent(1,n) = cellnodeParent(1,n)
mesh_cellnodeParent(2,n) = cellnodeParent(2,n)
endforall
end subroutine mesh_build_cellconnectivity
!--------------------------------------------------------------------------------------------------
!> @brief Calculate position of cellnodes from the given position of nodes
!> Build list of cellnodes' coordinates.
!> Cellnode coordinates are calculated from a weighted sum of node coordinates.
!--------------------------------------------------------------------------------------------------
function mesh_build_cellnodes(nodes,Ncellnodes)
implicit none
integer(pInt), intent(in) :: Ncellnodes !< requested number of cellnodes
real(pReal), dimension(3,mesh_Nnodes), intent(in) :: nodes
real(pReal), dimension(3,Ncellnodes) :: mesh_build_cellnodes
integer(pInt) :: &
e,n,m, &
localCellnodeID
real(pReal), dimension(3) :: &
myCoords
mesh_build_cellnodes = 0.0_pReal
!$OMP PARALLEL DO PRIVATE(e,localCellnodeID,myCoords)
do n = 1_pInt,Ncellnodes ! loop over cell nodes
e = mesh_cellnodeParent(1,n)
localCellnodeID = mesh_cellnodeParent(2,n)
myCoords = 0.0_pReal
do m = 1_pInt,theMesh%elem%nNodes
myCoords = myCoords + nodes(1:3,mesh_element(4_pInt+m,e)) &
* theMesh%elem%cellNodeParentNodeWeights(m,localCellnodeID)
enddo
mesh_build_cellnodes(1:3,n) = myCoords / sum(theMesh%elem%cellNodeParentNodeWeights(:,localCellnodeID))
enddo
!$OMP END PARALLEL DO
end function mesh_build_cellnodes
!--------------------------------------------------------------------------------------------------
!> @brief Calculates IP volume. Allocates global array 'mesh_ipVolume'
!> @details The IP volume is calculated differently depending on the cell type.
!> 2D cells assume an element depth of one in order to calculate the volume.
!> For the hexahedral cell we subdivide the cell into subvolumes of pyramidal
!> shape with a cell face as basis and the central ip at the tip. This subvolume is
!> calculated as an average of four tetrahedals with three corners on the cell face
!> and one corner at the central ip.
!--------------------------------------------------------------------------------------------------
subroutine mesh_build_ipVolumes
use math, only: &
math_volTetrahedron, &
math_areaTriangle
implicit none
integer(pInt) :: e,t,g,c,i,m,f,n
real(pReal), dimension(FE_maxNcellnodesPerCellface,FE_maxNcellfaces) :: subvolume
allocate(mesh_ipVolume(theMesh%elem%nIPs,theMesh%nElems),source=0.0_pReal)
!$OMP PARALLEL DO PRIVATE(t,g,c,m,subvolume)
do e = 1_pInt,theMesh%nElems ! loop over cpElems
select case (theMesh%elem%cellType)
case (1_pInt) ! 2D 3node
forall (i = 1_pInt:theMesh%elem%nIPs) & ! loop over ips=cells in this element
mesh_ipVolume(i,e) = math_areaTriangle(mesh_cellnode(1:3,mesh_cell(1,i,e)), &
mesh_cellnode(1:3,mesh_cell(2,i,e)), &
mesh_cellnode(1:3,mesh_cell(3,i,e)))
case (2_pInt) ! 2D 4node
forall (i = 1_pInt:theMesh%elem%nIPs) & ! loop over ips=cells in this element
mesh_ipVolume(i,e) = math_areaTriangle(mesh_cellnode(1:3,mesh_cell(1,i,e)), & ! here we assume a planar shape, so division in two triangles suffices
mesh_cellnode(1:3,mesh_cell(2,i,e)), &
mesh_cellnode(1:3,mesh_cell(3,i,e))) &
+ math_areaTriangle(mesh_cellnode(1:3,mesh_cell(3,i,e)), &
mesh_cellnode(1:3,mesh_cell(4,i,e)), &
mesh_cellnode(1:3,mesh_cell(1,i,e)))
case (3_pInt) ! 3D 4node
forall (i = 1_pInt:theMesh%elem%nIPs) & ! loop over ips=cells in this element
mesh_ipVolume(i,e) = math_volTetrahedron(mesh_cellnode(1:3,mesh_cell(1,i,e)), &
mesh_cellnode(1:3,mesh_cell(2,i,e)), &
mesh_cellnode(1:3,mesh_cell(3,i,e)), &
mesh_cellnode(1:3,mesh_cell(4,i,e)))
case (4_pInt)
c = theMesh%elem%cellType ! 3D 8node
m = FE_NcellnodesPerCellface(c)
do i = 1_pInt,theMesh%elem%nIPs ! loop over ips=cells in this element
subvolume = 0.0_pReal
forall(f = 1_pInt:FE_NipNeighbors(c), n = 1_pInt:FE_NcellnodesPerCellface(c)) &
subvolume(n,f) = math_volTetrahedron(&
mesh_cellnode(1:3,mesh_cell(FE_cellface( n ,f,c),i,e)), &
mesh_cellnode(1:3,mesh_cell(FE_cellface(1+mod(n ,m),f,c),i,e)), &
mesh_cellnode(1:3,mesh_cell(FE_cellface(1+mod(n+1,m),f,c),i,e)), &
mesh_ipCoordinates(1:3,i,e))
mesh_ipVolume(i,e) = 0.5_pReal * sum(subvolume) ! each subvolume is based on four tetrahedrons, altough the face consists of only two triangles -> averaging factor two
enddo
end select
enddo
!$OMP END PARALLEL DO
end subroutine mesh_build_ipVolumes
!--------------------------------------------------------------------------------------------------
!> @brief Calculates IP Coordinates. Allocates global array 'mesh_ipCoordinates'
! Called by all solvers in mesh_init in order to initialize the ip coordinates.
! Later on the current ip coordinates are directly prvided by the spectral solver and by Abaqus,
! so no need to use this subroutine anymore; Marc however only provides nodal displacements,
! so in this case the ip coordinates are always calculated on the basis of this subroutine.
! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! FOR THE MOMENT THIS SUBROUTINE ACTUALLY CALCULATES THE CELL CENTER AND NOT THE IP COORDINATES,
! AS THE IP IS NOT (ALWAYS) LOCATED IN THE CENTER OF THE IP VOLUME.
! HAS TO BE CHANGED IN A LATER VERSION.
! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!--------------------------------------------------------------------------------------------------
subroutine mesh_build_ipCoordinates
implicit none
integer(pInt) :: e,c,i,n
real(pReal), dimension(3) :: myCoords
if (.not. allocated(mesh_ipCoordinates)) &
allocate(mesh_ipCoordinates(3,theMesh%elem%nIPs,theMesh%nElems),source=0.0_pReal)
!$OMP PARALLEL DO PRIVATE(c,myCoords)
do e = 1_pInt,theMesh%nElems ! loop over cpElems
c = theMesh%elem%cellType
do i = 1_pInt,theMesh%elem%nIPs ! loop over ips=cells in this element
myCoords = 0.0_pReal
do n = 1_pInt,FE_NcellnodesPerCell(c) ! loop over cell nodes in this cell
myCoords = myCoords + mesh_cellnode(1:3,mesh_cell(n,i,e))
enddo
mesh_ipCoordinates(1:3,i,e) = myCoords / real(FE_NcellnodesPerCell(c),pReal)
enddo
enddo
!$OMP END PARALLEL DO
end subroutine mesh_build_ipCoordinates
!--------------------------------------------------------------------------------------------------
!> @brief Calculates cell center coordinates.
!--------------------------------------------------------------------------------------------------
pure function mesh_cellCenterCoordinates(ip,el)
implicit none
integer(pInt), intent(in) :: el, & !< element number
ip !< integration point number
real(pReal), dimension(3) :: mesh_cellCenterCoordinates !< x,y,z coordinates of the cell center of the requested IP cell
integer(pInt) :: c,n
c = theMesh%elem%cellType
mesh_cellCenterCoordinates = 0.0_pReal
do n = 1_pInt,FE_NcellnodesPerCell(c) ! loop over cell nodes in this cell
mesh_cellCenterCoordinates = mesh_cellCenterCoordinates + mesh_cellnode(1:3,mesh_cell(n,ip,el))
enddo
mesh_cellCenterCoordinates = mesh_cellCenterCoordinates / real(FE_NcellnodesPerCell(c),pReal)
end function mesh_cellCenterCoordinates
mesh_build_ipAreas(1:2,1,:) = geomSize(2)/real(grid(2)) * geomSize(3)/real(grid(3))
mesh_build_ipAreas(3:4,1,:) = geomSize(3)/real(grid(3)) * geomSize(1)/real(grid(1))
mesh_build_ipAreas(5:6,1,:) = geomSize(1)/real(grid(1)) * geomSize(2)/real(grid(2))
end function mesh_build_ipAreas
!--------------------------------------------------------------------------------------------------
!> @brief calculation of IP interface areas, allocate globals '_ipArea', and '_ipAreaNormal'
!--------------------------------------------------------------------------------------------------
subroutine mesh_build_ipAreas
use math, only: &
math_cross
pure function mesh_build_ipNormals()
implicit none
integer(pInt) :: e,t,g,c,i,f,n,m
real(pReal), dimension (3,FE_maxNcellnodesPerCellface) :: nodePos, normals
real(pReal), dimension(3) :: normal
real, dimension(3,6,1,theMesh%nElems) :: mesh_build_ipNormals
allocate(mesh_ipArea(theMesh%elem%nIPneighbors,theMesh%elem%nIPs,theMesh%nElems), source=0.0_pReal)
allocate(mesh_ipAreaNormal(3_pInt,theMesh%elem%nIPneighbors,theMesh%elem%nIPs,theMesh%nElems), source=0.0_pReal)
!$OMP PARALLEL DO PRIVATE(t,g,c,nodePos,normal,normals)
do e = 1_pInt,theMesh%nElems ! loop over cpElems
c = theMesh%elem%cellType
select case (c)
case (1_pInt,2_pInt) ! 2D 3 or 4 node
do i = 1_pInt,theMesh%elem%nIPs ! loop over ips=cells in this element
do f = 1_pInt,FE_NipNeighbors(c) ! loop over cell faces
forall(n = 1_pInt:FE_NcellnodesPerCellface(c)) &
nodePos(1:3,n) = mesh_cellnode(1:3,mesh_cell(FE_cellface(n,f,c),i,e))
normal(1) = nodePos(2,2) - nodePos(2,1) ! x_normal = y_connectingVector
normal(2) = -(nodePos(1,2) - nodePos(1,1)) ! y_normal = -x_connectingVector
normal(3) = 0.0_pReal
mesh_ipArea(f,i,e) = norm2(normal)
mesh_ipAreaNormal(1:3,f,i,e) = normal / norm2(normal) ! ensure unit length of area normal
enddo
enddo
case (3_pInt) ! 3D 4node
do i = 1_pInt,theMesh%elem%nIPs ! loop over ips=cells in this element
do f = 1_pInt,FE_NipNeighbors(c) ! loop over cell faces
forall(n = 1_pInt:FE_NcellnodesPerCellface(c)) &
nodePos(1:3,n) = mesh_cellnode(1:3,mesh_cell(FE_cellface(n,f,c),i,e))
normal = math_cross(nodePos(1:3,2) - nodePos(1:3,1), &
nodePos(1:3,3) - nodePos(1:3,1))
mesh_ipArea(f,i,e) = norm2(normal)
mesh_ipAreaNormal(1:3,f,i,e) = normal / norm2(normal) ! ensure unit length of area normal
enddo
enddo
case (4_pInt) ! 3D 8node
! for this cell type we get the normal of the quadrilateral face as an average of
! four normals of triangular subfaces; since the face consists only of two triangles,
! the sum has to be divided by two; this whole prcedure tries to compensate for
! probable non-planar cell surfaces
m = FE_NcellnodesPerCellface(c)
do i = 1_pInt,theMesh%elem%nIPs ! loop over ips=cells in this element
do f = 1_pInt,FE_NipNeighbors(c) ! loop over cell faces
forall(n = 1_pInt:FE_NcellnodesPerCellface(c)) &
nodePos(1:3,n) = mesh_cellnode(1:3,mesh_cell(FE_cellface(n,f,c),i,e))
forall(n = 1_pInt:FE_NcellnodesPerCellface(c)) &
normals(1:3,n) = 0.5_pReal &
* math_cross(nodePos(1:3,1+mod(n ,m)) - nodePos(1:3,n), &
nodePos(1:3,1+mod(n+1,m)) - nodePos(1:3,n))
normal = 0.5_pReal * sum(normals,2)
mesh_ipArea(f,i,e) = norm2(normal)
mesh_ipAreaNormal(1:3,f,i,e) = normal / norm2(normal)
enddo
enddo
end select
enddo
!$OMP END PARALLEL DO
end subroutine mesh_build_ipAreas
!--------------------------------------------------------------------------------------------------
!> @brief get properties of different types of finite elements
!> @details assign globals: FE_nodesAtIP, FE_ipNeighbor, FE_subNodeOnIPFace
!--------------------------------------------------------------------------------------------------
subroutine mesh_build_FEdata
implicit none
integer(pInt) :: me
allocate(FE_cellface(FE_maxNcellnodesPerCellface,FE_maxNcellfaces,FE_Ncelltypes), source=0_pInt)
! *** FE_cellface ***
me = 0_pInt
me = me + 1_pInt
FE_cellface(1:FE_NcellnodesPerCellface(me),1:FE_NipNeighbors(me),me) = & ! 2D 3node, VTK_TRIANGLE (5)
reshape(int([&
2,3, &
3,1, &
1,2 &
],pInt),[FE_NcellnodesPerCellface(me),FE_NipNeighbors(me)])
me = me + 1_pInt
FE_cellface(1:FE_NcellnodesPerCellface(me),1:FE_NipNeighbors(me),me) = & ! 2D 4node, VTK_QUAD (9)
reshape(int([&
2,3, &
4,1, &
3,4, &
1,2 &
],pInt),[FE_NcellnodesPerCellface(me),FE_NipNeighbors(me)])
me = me + 1_pInt
FE_cellface(1:FE_NcellnodesPerCellface(me),1:FE_NipNeighbors(me),me) = & ! 3D 4node, VTK_TETRA (10)
reshape(int([&
1,3,2, &
1,2,4, &
2,3,4, &
1,4,3 &
],pInt),[FE_NcellnodesPerCellface(me),FE_NipNeighbors(me)])
me = me + 1_pInt
FE_cellface(1:FE_NcellnodesPerCellface(me),1:FE_NipNeighbors(me),me) = & ! 3D 8node, VTK_HEXAHEDRON (12)
reshape(int([&
2,3,7,6, &
4,1,5,8, &
3,4,8,7, &
1,2,6,5, &
5,6,7,8, &
1,4,3,2 &
],pInt),[FE_NcellnodesPerCellface(me),FE_NipNeighbors(me)])
mesh_build_ipNormals(1:3,1,1,:) = spread([+1.0_pReal, 0.0_pReal, 0.0_pReal],2,theMesh%nElems)
mesh_build_ipNormals(1:3,2,1,:) = spread([-1.0_pReal, 0.0_pReal, 0.0_pReal],2,theMesh%nElems)
mesh_build_ipNormals(1:3,3,1,:) = spread([ 0.0_pReal,+1.0_pReal, 0.0_pReal],2,theMesh%nElems)
mesh_build_ipNormals(1:3,4,1,:) = spread([ 0.0_pReal,-1.0_pReal, 0.0_pReal],2,theMesh%nElems)
mesh_build_ipNormals(1:3,5,1,:) = spread([ 0.0_pReal, 0.0_pReal,+1.0_pReal],2,theMesh%nElems)
mesh_build_ipNormals(1:3,6,1,:) = spread([ 0.0_pReal, 0.0_pReal,-1.0_pReal],2,theMesh%nElems)
end subroutine mesh_build_FEdata
end function mesh_build_ipNormals
end module mesh

103
src/plastic_dislotwin.f90
View File

@ -8,17 +8,26 @@
!> @details to be done
!--------------------------------------------------------------------------------------------------
module plastic_dislotwin
use prec, only: &
pReal
use prec
use debug
use math
use IO
use material
use config
use lattice
#if defined(PETSc) || defined(DAMASK_HDF5)
use results
#endif
implicit none
private
integer, dimension(:,:), allocatable, target, public :: &
plastic_dislotwin_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: &
plastic_dislotwin_output !< name of each post result output
real(pReal), parameter, private :: &
real(pReal), parameter :: &
kB = 1.38e-23_pReal !< Boltzmann constant in J/Kelvin
enum, bind(c)
@ -39,7 +48,7 @@ module plastic_dislotwin
f_tr_ID
end enum
type, private :: tParameters
type :: tParameters
real(pReal) :: &
mu, &
nu, &
@ -119,7 +128,7 @@ module plastic_dislotwin
dipoleFormation !< flag indicating consideration of dipole formation
end type !< container type for internal constitutive parameters
type, private :: tDislotwinState
type :: tDislotwinState
real(pReal), dimension(:,:), pointer :: &
rho_mob, &
rho_dip, &
@ -128,7 +137,7 @@ module plastic_dislotwin
f_tr
end type tDislotwinState
type, private :: tDislotwinMicrostructure
type :: tDislotwinMicrostructure
real(pReal), dimension(:,:), allocatable :: &
Lambda_sl, & !* mean free path between 2 obstacles seen by a moving dislocation
Lambda_tw, & !* mean free path between 2 obstacles seen by a growing twin
@ -144,11 +153,11 @@ module plastic_dislotwin
!--------------------------------------------------------------------------------------------------
! containers for parameters and state
type(tParameters), allocatable, dimension(:), private :: param
type(tDislotwinState), allocatable, dimension(:), private :: &
type(tParameters), allocatable, dimension(:) :: param
type(tDislotwinState), allocatable, dimension(:) :: &
dotState, &
state
type(tDislotwinMicrostructure), allocatable, dimension(:), private :: dependentState
type(tDislotwinMicrostructure), allocatable, dimension(:) :: dependentState
public :: &
plastic_dislotwin_init, &
@ -158,10 +167,6 @@ module plastic_dislotwin
plastic_dislotwin_dotState, &
plastic_dislotwin_postResults, &
plastic_dislotwin_results
private :: &
kinetics_slip, &
kinetics_twin, &
kinetics_trans
contains
@ -171,24 +176,6 @@ contains
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine plastic_dislotwin_init
use prec, only: &
pStringLen, &
dEq0, &
dNeq0, &
dNeq
use debug, only: &
debug_level,&
debug_constitutive,&
debug_levelBasic
use math, only: &
math_expand,&
PI
use IO, only: &
IO_error
use material
use config, only: &
config_phase
use lattice
integer :: &
Ninstance, &
@ -591,10 +578,6 @@ end subroutine plastic_dislotwin_init
!> @brief returns the homogenized elasticity matrix
!--------------------------------------------------------------------------------------------------
function plastic_dislotwin_homogenizedC(ipc,ip,el) result(homogenizedC)
use material, only: &
material_phase, &
phase_plasticityInstance, &
phasememberAt
real(pReal), dimension(6,6) :: &
homogenizedC
@ -634,14 +617,6 @@ end function plastic_dislotwin_homogenizedC
!> @brief calculates plastic velocity gradient and its tangent
!--------------------------------------------------------------------------------------------------
subroutine plastic_dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,instance,of)
use prec, only: &
tol_math_check, &
dNeq0
use math, only: &
math_eigenValuesVectorsSym, &
math_outer, &
math_symmetric33, &
math_mul33xx33
real(pReal), dimension(3,3), intent(out) :: Lp
real(pReal), dimension(3,3,3,3), intent(out) :: dLp_dMp
@ -757,13 +732,6 @@ end subroutine plastic_dislotwin_LpAndItsTangent
!> @brief calculates the rate of change of microstructure
!--------------------------------------------------------------------------------------------------
subroutine plastic_dislotwin_dotState(Mp,T,instance,of)
use prec, only: &
tol_math_check, &
dEq0
use math, only: &
math_clip, &
math_mul33xx33, &
PI
real(pReal), dimension(3,3), intent(in):: &
Mp !< Mandel stress
@ -854,8 +822,6 @@ end subroutine plastic_dislotwin_dotState
!> @brief calculates derived quantities from state
!--------------------------------------------------------------------------------------------------
subroutine plastic_dislotwin_dependentState(T,instance,of)
use math, only: &
PI
integer, intent(in) :: &
instance, &
@ -868,13 +834,13 @@ subroutine plastic_dislotwin_dependentState(T,instance,of)
real(pReal) :: &
sumf_twin,SFE,sumf_trans
real(pReal), dimension(param(instance)%sum_N_sl) :: &
inv_lambda_sl_sl, & !* 1/mean free distance between 2 forest dislocations seen by a moving dislocation
inv_lambda_sl_tw, & !* 1/mean free distance between 2 twin stacks from different systems seen by a moving dislocation
inv_lambda_sl_tr !* 1/mean free distance between 2 martensite lamellar from different systems seen by a moving dislocation
inv_lambda_sl_sl, & !< 1/mean free distance between 2 forest dislocations seen by a moving dislocation
inv_lambda_sl_tw, & !< 1/mean free distance between 2 twin stacks from different systems seen by a moving dislocation
inv_lambda_sl_tr !< 1/mean free distance between 2 martensite lamellar from different systems seen by a moving dislocation
real(pReal), dimension(param(instance)%sum_N_tw) :: &
inv_lambda_tw_tw !* 1/mean free distance between 2 twin stacks from different systems seen by a growing twin
inv_lambda_tw_tw !< 1/mean free distance between 2 twin stacks from different systems seen by a growing twin
real(pReal), dimension(param(instance)%sum_N_tr) :: &
inv_lambda_tr_tr !* 1/mean free distance between 2 martensite stacks from different systems seen by a growing martensite (1/lambda_trans)
inv_lambda_tr_tr !< 1/mean free distance between 2 martensite stacks from different systems seen by a growing martensite
real(pReal), dimension(:), allocatable :: &
x0, &
@ -967,12 +933,6 @@ end subroutine plastic_dislotwin_dependentState
!> @brief return array of constitutive results
!--------------------------------------------------------------------------------------------------
function plastic_dislotwin_postResults(Mp,T,instance,of) result(postResults)
use prec, only: &
tol_math_check, &
dEq0
use math, only: &
PI, &
math_mul33xx33
real(pReal), dimension(3,3),intent(in) :: &
Mp !< 2nd Piola Kirchhoff stress tensor in Mandel notation
@ -1050,8 +1010,6 @@ end function plastic_dislotwin_postResults
!--------------------------------------------------------------------------------------------------
subroutine plastic_dislotwin_results(instance,group)
#if defined(PETSc) || defined(DAMASK_HDF5)
use results, only: &
results_writeDataset
integer, intent(in) :: instance
character(len=*) :: group
@ -1112,11 +1070,6 @@ end subroutine plastic_dislotwin_results
!--------------------------------------------------------------------------------------------------
pure subroutine kinetics_slip(Mp,T,instance,of, &
dot_gamma_sl,ddot_gamma_dtau_slip,tau_slip)
use prec, only: &
tol_math_check, &
dNeq0
use math, only: &
math_mul33xx33
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
@ -1190,11 +1143,6 @@ end subroutine kinetics_slip
!--------------------------------------------------------------------------------------------------
pure subroutine kinetics_twin(Mp,T,dot_gamma_sl,instance,of,&
dot_gamma_twin,ddot_gamma_dtau_twin)
use prec, only: &
tol_math_check, &
dNeq0
use math, only: &
math_mul33xx33
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
@ -1261,11 +1209,6 @@ end subroutine kinetics_twin
!--------------------------------------------------------------------------------------------------
pure subroutine kinetics_trans(Mp,T,dot_gamma_sl,instance,of,&
dot_gamma_tr,ddot_gamma_dtau_trans)
use prec, only: &
tol_math_check, &
dNeq0
use math, only: &
math_mul33xx33
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress

63
src/plastic_isotropic.f90
View File

@ -8,11 +8,19 @@
!! untextured polycrystal
!--------------------------------------------------------------------------------------------------
module plastic_isotropic
use prec, only: &
pReal
use prec
use debug
use math
use IO
use material
use config
#if defined(PETSc) || defined(DAMASK_HDF5)
use results
#endif
implicit none
private
integer, dimension(:,:), allocatable, target, public :: &
plastic_isotropic_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: &
@ -25,7 +33,7 @@ module plastic_isotropic
dot_gamma_ID
end enum
type, private :: tParameters
type :: tParameters
real(pReal) :: &
M, & !< Taylor factor
xi_0, & !< initial critical stress
@ -49,7 +57,7 @@ module plastic_isotropic
dilatation
end type tParameters
type, private :: tIsotropicState
type :: tIsotropicState
real(pReal), pointer, dimension(:) :: &
xi, &
gamma
@ -57,8 +65,8 @@ module plastic_isotropic
!--------------------------------------------------------------------------------------------------
! containers for parameters and state
type(tParameters), allocatable, dimension(:), private :: param
type(tIsotropicState), allocatable, dimension(:), private :: &
type(tParameters), allocatable, dimension(:) :: param
type(tIsotropicState), allocatable, dimension(:) :: &
dotState, &
state
@ -77,25 +85,7 @@ contains
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine plastic_isotropic_init
use prec, only: &
pStringLen
use debug, only: &
#ifdef DEBUG
debug_e, &
debug_i, &
debug_g, &
debug_levelExtensive, &
#endif
debug_level, &
debug_constitutive, &
debug_levelBasic
use IO, only: &
IO_error
use material
use config, only: &
config_phase
use lattice
integer :: &
Ninstance, &
p, i, &
@ -235,16 +225,6 @@ end subroutine plastic_isotropic_init
!> @brief calculates plastic velocity gradient and its tangent
!--------------------------------------------------------------------------------------------------
subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
#ifdef DEBUG
use debug, only: &
debug_level, &
debug_constitutive,&
debug_levelExtensive, &
debug_levelSelective
#endif
use math, only: &
math_deviatoric33, &
math_mul33xx33
real(pReal), dimension(3,3), intent(out) :: &
Lp !< plastic velocity gradient
@ -307,10 +287,6 @@ end subroutine plastic_isotropic_LpAndItsTangent
! ToDo: Rename Tstar to Mi?
!--------------------------------------------------------------------------------------------------
subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dTstar,Tstar,instance,of)
use math, only: &
math_I3, &
math_spherical33, &
math_mul33xx33
real(pReal), dimension(3,3), intent(out) :: &
Li !< inleastic velocity gradient
@ -362,11 +338,6 @@ subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dTstar,Tstar,instance,of)
!> @brief calculates the rate of change of microstructure
!--------------------------------------------------------------------------------------------------
subroutine plastic_isotropic_dotState(Mp,instance,of)
use prec, only: &
dEq0
use math, only: &
math_mul33xx33, &
math_deviatoric33
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
@ -416,9 +387,6 @@ end subroutine plastic_isotropic_dotState
!> @brief return array of constitutive results
!--------------------------------------------------------------------------------------------------
function plastic_isotropic_postResults(Mp,instance,of) result(postResults)
use math, only: &
math_mul33xx33, &
math_deviatoric33
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
@ -468,7 +436,6 @@ end function plastic_isotropic_postResults
!--------------------------------------------------------------------------------------------------
subroutine plastic_isotropic_results(instance,group)
#if defined(PETSc) || defined(DAMASKHDF5)
use results
integer, intent(in) :: instance
character(len=*), intent(in) :: group

62
src/plastic_kinematichardening.f90
View File

@ -6,11 +6,20 @@
!! and a Voce-type kinematic hardening rule
!--------------------------------------------------------------------------------------------------
module plastic_kinehardening
use prec, only: &
pReal
use prec
use debug
use math
use IO
use material
use config
use lattice
#if defined(PETSc) || defined(DAMASK_HDF5)
use results
#endif
implicit none
private
integer, dimension(:,:), allocatable, target, public :: &
plastic_kinehardening_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: &
@ -29,7 +38,7 @@ module plastic_kinehardening
resolvedstress_ID
end enum
type, private :: tParameters
type :: tParameters
real(pReal) :: &
gdot0, & !< reference shear strain rate for slip
n, & !< stress exponent for slip
@ -59,7 +68,7 @@ module plastic_kinehardening
outputID !< ID of each post result output
end type tParameters
type, private :: tKinehardeningState
type :: tKinehardeningState
real(pReal), pointer, dimension(:,:) :: & !< vectors along NipcMyInstance
crss, & !< critical resolved stress
crss_back, & !< critical resolved back stress
@ -71,8 +80,8 @@ module plastic_kinehardening
!--------------------------------------------------------------------------------------------------
! containers for parameters and state
type(tParameters), allocatable, dimension(:), private :: param
type(tKinehardeningState), allocatable, dimension(:), private :: &
type(tParameters), allocatable, dimension(:) :: param
type(tKinehardeningState), allocatable, dimension(:) :: &
dotState, &
deltaState, &
state
@ -84,8 +93,6 @@ module plastic_kinehardening
plastic_kinehardening_deltaState, &
plastic_kinehardening_postResults, &
plastic_kinehardening_results
private :: &
kinetics
contains
@ -95,27 +102,6 @@ contains
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine plastic_kinehardening_init
use prec, only: &
dEq0, &
pStringLen
use debug, only: &
#ifdef DEBUG
debug_e, &
debug_i, &
debug_g, &
debug_levelExtensive, &
#endif
debug_level, &
debug_constitutive,&
debug_levelBasic
use math, only: &
math_expand
use IO, only: &
IO_error
use material
use config, only: &
config_phase
use lattice
integer :: &
Ninstance, &
@ -417,16 +403,6 @@ end subroutine plastic_kinehardening_dotState
!> @brief calculates (instantaneous) incremental change of microstructure
!--------------------------------------------------------------------------------------------------
subroutine plastic_kinehardening_deltaState(Mp,instance,of)
use prec, only: &
dNeq, &
dEq0
#ifdef DEBUG
use debug, only: &
debug_level, &
debug_constitutive,&
debug_levelExtensive, &
debug_levelSelective
#endif
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
@ -475,8 +451,6 @@ end subroutine plastic_kinehardening_deltaState
!> @brief return array of constitutive results
!--------------------------------------------------------------------------------------------------
function plastic_kinehardening_postResults(Mp,instance,of) result(postResults)
use math, only: &
math_mul33xx33
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
@ -535,8 +509,6 @@ end function plastic_kinehardening_postResults
!--------------------------------------------------------------------------------------------------
subroutine plastic_kinehardening_results(instance,group)
#if defined(PETSc) || defined(DAMASK_HDF5)
use results, only: &
results_writeDataset
integer, intent(in) :: instance
character(len=*) :: group
@ -585,10 +557,6 @@ end subroutine plastic_kinehardening_results
!--------------------------------------------------------------------------------------------------
pure subroutine kinetics(Mp,instance,of, &
gdot_pos,gdot_neg,dgdot_dtau_pos,dgdot_dtau_neg)
use prec, only: &
dNeq0
use math, only: &
math_mul33xx33
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress

7
src/plastic_none.f90
View File

@ -5,6 +5,8 @@
!> @brief Dummy plasticity for purely elastic material
!--------------------------------------------------------------------------------------------------
module plastic_none
use material
use debug
implicit none
private
@ -19,11 +21,6 @@ contains
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine plastic_none_init
use debug, only: &
debug_level, &
debug_constitutive, &
debug_levelBasic
use material
integer :: &
Ninstance, &

11
src/plastic_nonlocal.f90
View File

@ -5,10 +5,15 @@
!> @brief material subroutine for plasticity including dislocation flux
!--------------------------------------------------------------------------------------------------
module plastic_nonlocal
use prec, only: &
pReal
use prec
use future
use geometry_plastic_nonlocal, only: &
periodicSurface => geometry_plastic_nonlocal_periodicSurface, &
IPneighborhood => geometry_plastic_nonlocal_IPneighborhood, &
IPvolume => geometry_plastic_nonlocal_IPvolume, &
IParea => geometry_plastic_nonlocal_IParea, &
IPareaNormal => geometry_plastic_nonlocal_IPareaNormal
implicit none
private
real(pReal), parameter, private :: &

50
src/plastic_phenopowerlaw.f90
View File

@ -5,11 +5,20 @@
!> @brief phenomenological crystal plasticity formulation using a powerlaw fitting
!--------------------------------------------------------------------------------------------------
module plastic_phenopowerlaw
use prec, only: &
pReal
use prec
use debug
use math
use IO
use material
use config
use lattice
#if defined(PETSc) || defined(DAMASK_HDF5)
use results
#endif
implicit none
private
integer, dimension(:,:), allocatable, target, public :: &
plastic_phenopowerlaw_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: &
@ -28,7 +37,7 @@ module plastic_phenopowerlaw
resolvedstress_twin_ID
end enum
type, private :: tParameters
type :: tParameters
real(pReal) :: &
gdot0_slip, & !< reference shear strain rate for slip
gdot0_twin, & !< reference shear strain rate for twin
@ -73,7 +82,7 @@ module plastic_phenopowerlaw
outputID !< ID of each post result output
end type tParameters
type, private :: tPhenopowerlawState
type :: tPhenopowerlawState
real(pReal), pointer, dimension(:,:) :: &
xi_slip, &
xi_twin, &
@ -83,8 +92,8 @@ module plastic_phenopowerlaw
!--------------------------------------------------------------------------------------------------
! containers for parameters and state
type(tParameters), allocatable, dimension(:), private :: param
type(tPhenopowerlawState), allocatable, dimension(:), private :: &
type(tParameters), allocatable, dimension(:) :: param
type(tPhenopowerlawState), allocatable, dimension(:) :: &
dotState, &
state
@ -94,9 +103,6 @@ module plastic_phenopowerlaw
plastic_phenopowerlaw_dotState, &
plastic_phenopowerlaw_postResults, &
plastic_phenopowerlaw_results
private :: &
kinetics_slip, &
kinetics_twin
contains
@ -106,20 +112,6 @@ contains
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine plastic_phenopowerlaw_init
use prec, only: &
pStringLen
use debug, only: &
debug_level, &
debug_constitutive,&
debug_levelBasic
use math, only: &
math_expand
use IO, only: &
IO_error
use material
use config, only: &
config_phase
use lattice
integer :: &
Ninstance, &
@ -484,8 +476,6 @@ end subroutine plastic_phenopowerlaw_dotState
!> @brief return array of constitutive results
!--------------------------------------------------------------------------------------------------
function plastic_phenopowerlaw_postResults(Mp,instance,of) result(postResults)
use math, only: &
math_mul33xx33
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
@ -552,8 +542,6 @@ end function plastic_phenopowerlaw_postResults
!--------------------------------------------------------------------------------------------------
subroutine plastic_phenopowerlaw_results(instance,group)
#if defined(PETSc) || defined(DAMASK_HDF5)
use results, only: &
results_writeDataset
integer, intent(in) :: instance
character(len=*), intent(in) :: group
@ -598,10 +586,6 @@ end subroutine plastic_phenopowerlaw_results
!--------------------------------------------------------------------------------------------------
pure subroutine kinetics_slip(Mp,instance,of, &
gdot_slip_pos,gdot_slip_neg,dgdot_dtau_slip_pos,dgdot_dtau_slip_neg)
use prec, only: &
dNeq0
use math, only: &
math_mul33xx33
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
@ -674,10 +658,6 @@ end subroutine kinetics_slip
!--------------------------------------------------------------------------------------------------
pure subroutine kinetics_twin(Mp,instance,of,&
gdot_twin,dgdot_dtau_twin)
use prec, only: &
dNeq0
use math, only: &
math_mul33xx33
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress

337
src/quaternions.f90
View File

@ -3,27 +3,27 @@
! Modified 2017-2019, Martin Diehl/Max-Planck-Institut für Eisenforschung GmbH
! All rights reserved.
!
! Redistribution and use in source and binary forms, with or without modification, are
! Redistribution and use in source and binary forms, with or without modification, are
! permitted provided that the following conditions are met:
!
! - Redistributions of source code must retain the above copyright notice, this list
! - Redistributions of source code must retain the above copyright notice, this list
! of conditions and the following disclaimer.
! - Redistributions in binary form must reproduce the above copyright notice, this
! list of conditions and the following disclaimer in the documentation and/or
! - Redistributions in binary form must reproduce the above copyright notice, this
! list of conditions and the following disclaimer in the documentation and/or
! other materials provided with the distribution.
! - Neither the names of Marc De Graef, Carnegie Mellon University nor the names
! of its contributors may be used to endorse or promote products derived from
! - Neither the names of Marc De Graef, Carnegie Mellon University nor the names
! of its contributors may be used to endorse or promote products derived from
! this software without specific prior written permission.
!
! THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
! AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
! IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
! ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
! LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
! DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
! SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
! CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
! OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE
! THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
! AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
! IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
! ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
! LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
! DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
! SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
! CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
! OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE
! USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
! ###################################################################
@ -34,58 +34,57 @@
!> @details w is the real part, (x, y, z) are the imaginary parts.
!---------------------------------------------------------------------------------------------------
module quaternions
use prec, only: &
pReal
use future
use prec
use future
implicit none
public
real(pReal), parameter, public :: P = -1.0_pReal !< parameter for orientation conversion.
type, public :: quaternion
real(pReal) :: w = 0.0_pReal
real(pReal) :: x = 0.0_pReal
real(pReal) :: y = 0.0_pReal
real(pReal) :: z = 0.0_pReal
implicit none
public
contains
procedure, private :: add__
procedure, private :: pos__
generic, public :: operator(+) => add__,pos__
real(pReal), parameter, public :: P = -1.0_pReal !< parameter for orientation conversion.
procedure, private :: sub__
procedure, private :: neg__
generic, public :: operator(-) => sub__,neg__
type, public :: quaternion
real(pReal) :: w = 0.0_pReal
real(pReal) :: x = 0.0_pReal
real(pReal) :: y = 0.0_pReal
real(pReal) :: z = 0.0_pReal
procedure, private :: mul_quat__
procedure, private :: mul_scal__
generic, public :: operator(*) => mul_quat__, mul_scal__
procedure, private :: div_quat__
procedure, private :: div_scal__
generic, public :: operator(/) => div_quat__, div_scal__
contains
procedure, private :: add__
procedure, private :: pos__
generic, public :: operator(+) => add__,pos__
procedure, private :: eq__
generic, public :: operator(==) => eq__
procedure, private :: sub__
procedure, private :: neg__
generic, public :: operator(-) => sub__,neg__
procedure, private :: neq__
generic, public :: operator(/=) => neq__
procedure, private :: mul_quat__
procedure, private :: mul_scal__
generic, public :: operator(*) => mul_quat__, mul_scal__
procedure, private :: pow_quat__
procedure, private :: pow_scal__
generic, public :: operator(**) => pow_quat__, pow_scal__
procedure, private :: div_quat__
procedure, private :: div_scal__
generic, public :: operator(/) => div_quat__, div_scal__
procedure, public :: abs__
procedure, public :: dot_product__
procedure, public :: conjg__
procedure, public :: exp__
procedure, public :: log__
procedure, private :: eq__
generic, public :: operator(==) => eq__
procedure, public :: homomorphed => quat_homomorphed
procedure, private :: neq__
generic, public :: operator(/=) => neq__
end type
procedure, private :: pow_quat__
procedure, private :: pow_scal__
generic, public :: operator(**) => pow_quat__, pow_scal__
procedure, public :: abs__
procedure, public :: dot_product__
procedure, public :: conjg__
procedure, public :: exp__
procedure, public :: log__
procedure, public :: homomorphed => quat_homomorphed
end type
interface assignment (=)
module procedure assign_quat__
@ -124,12 +123,12 @@ contains
!---------------------------------------------------------------------------------------------------
type(quaternion) pure function init__(array)
real(pReal), intent(in), dimension(4) :: array
init__%w=array(1)
init__%x=array(2)
init__%y=array(3)
init__%z=array(4)
real(pReal), intent(in), dimension(4) :: array
init__%w=array(1)
init__%x=array(2)
init__%y=array(3)
init__%z=array(4)
end function init__
@ -139,14 +138,14 @@ end function init__
!---------------------------------------------------------------------------------------------------
elemental subroutine assign_quat__(self,other)
type(quaternion), intent(out) :: self
type(quaternion), intent(in) :: other
self%w = other%w
self%x = other%x
self%y = other%y
self%z = other%z
type(quaternion), intent(out) :: self
type(quaternion), intent(in) :: other
self%w = other%w
self%x = other%x
self%y = other%y
self%z = other%z
end subroutine assign_quat__
@ -155,14 +154,14 @@ end subroutine assign_quat__
!---------------------------------------------------------------------------------------------------
pure subroutine assign_vec__(self,other)
type(quaternion), intent(out) :: self
real(pReal), intent(in), dimension(4) :: other
self%w = other(1)
self%x = other(2)
self%y = other(3)
self%z = other(4)
type(quaternion), intent(out) :: self
real(pReal), intent(in), dimension(4) :: other
self%w = other(1)
self%x = other(2)
self%y = other(3)
self%z = other(4)
end subroutine assign_vec__
@ -171,13 +170,13 @@ end subroutine assign_vec__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function add__(self,other)
class(quaternion), intent(in) :: self,other
add__%w = self%w + other%w
add__%x = self%x + other%x
add__%y = self%y + other%y
add__%z = self%z + other%z
class(quaternion), intent(in) :: self,other
add__%w = self%w + other%w
add__%x = self%x + other%x
add__%y = self%y + other%y
add__%z = self%z + other%z
end function add__
@ -186,13 +185,13 @@ end function add__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function pos__(self)
class(quaternion), intent(in) :: self
pos__%w = self%w
pos__%x = self%x
pos__%y = self%y
pos__%z = self%z
class(quaternion), intent(in) :: self
pos__%w = self%w
pos__%x = self%x
pos__%y = self%y
pos__%z = self%z
end function pos__
@ -201,13 +200,13 @@ end function pos__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function sub__(self,other)
class(quaternion), intent(in) :: self,other
sub__%w = self%w - other%w
sub__%x = self%x - other%x
sub__%y = self%y - other%y
sub__%z = self%z - other%z
class(quaternion), intent(in) :: self,other
sub__%w = self%w - other%w
sub__%x = self%x - other%x
sub__%y = self%y - other%y
sub__%z = self%z - other%z
end function sub__
@ -216,13 +215,13 @@ end function sub__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function neg__(self)
class(quaternion), intent(in) :: self
neg__%w = -self%w
neg__%x = -self%x
neg__%y = -self%y
neg__%z = -self%z
class(quaternion), intent(in) :: self
neg__%w = -self%w
neg__%x = -self%x
neg__%y = -self%y
neg__%z = -self%z
end function neg__
@ -231,13 +230,13 @@ end function neg__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function mul_quat__(self,other)
class(quaternion), intent(in) :: self, other
class(quaternion), intent(in) :: self, other
mul_quat__%w = self%w*other%w - self%x*other%x - self%y*other%y - self%z*other%z
mul_quat__%x = self%w*other%x + self%x*other%w + P * (self%y*other%z - self%z*other%y)
mul_quat__%y = self%w*other%y + self%y*other%w + P * (self%z*other%x - self%x*other%z)
mul_quat__%z = self%w*other%z + self%z*other%w + P * (self%x*other%y - self%y*other%x)
mul_quat__%w = self%w*other%w - self%x*other%x - self%y*other%y - self%z*other%z
mul_quat__%x = self%w*other%x + self%x*other%w + P * (self%y*other%z - self%z*other%y)
mul_quat__%y = self%w*other%y + self%y*other%w + P * (self%z*other%x - self%x*other%z)
mul_quat__%z = self%w*other%z + self%z*other%w + P * (self%x*other%y - self%y*other%x)
end function mul_quat__
@ -246,14 +245,14 @@ end function mul_quat__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function mul_scal__(self,scal)
class(quaternion), intent(in) :: self
real(pReal), intent(in) :: scal
class(quaternion), intent(in) :: self
real(pReal), intent(in) :: scal
mul_scal__%w = self%w*scal
mul_scal__%x = self%x*scal
mul_scal__%y = self%y*scal
mul_scal__%z = self%z*scal
mul_scal__%w = self%w*scal
mul_scal__%x = self%x*scal
mul_scal__%y = self%y*scal
mul_scal__%z = self%z*scal
end function mul_scal__
@ -262,9 +261,9 @@ end function mul_scal__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function div_quat__(self,other)
class(quaternion), intent(in) :: self, other
class(quaternion), intent(in) :: self, other
div_quat__ = self * (conjg(other)/(abs(other)**2.0_pReal))
div_quat__ = self * (conjg(other)/(abs(other)**2.0_pReal))
end function div_quat__
@ -274,10 +273,10 @@ end function div_quat__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function div_scal__(self,scal)
class(quaternion), intent(in) :: self
real(pReal), intent(in) :: scal
class(quaternion), intent(in) :: self
real(pReal), intent(in) :: scal
div_scal__ = [self%w,self%x,self%y,self%z]/scal
div_scal__ = [self%w,self%x,self%y,self%z]/scal
end function div_scal__
@ -286,14 +285,12 @@ end function div_scal__
!> equality of two quaternions
!---------------------------------------------------------------------------------------------------
logical elemental function eq__(self,other)
use prec, only: &
dEq
class(quaternion), intent(in) :: self,other
class(quaternion), intent(in) :: self,other
eq__ = all(dEq([ self%w, self%x, self%y, self%z], &
[other%w,other%x,other%y,other%z]))
eq__ = all(dEq([ self%w, self%x, self%y, self%z], &
[other%w,other%x,other%y,other%z]))
end function eq__
@ -302,10 +299,10 @@ end function eq__
!---------------------------------------------------------------------------------------------------
logical elemental function neq__(self,other)
class(quaternion), intent(in) :: self,other
class(quaternion), intent(in) :: self,other
neq__ = .not. self%eq__(other)
neq__ = .not. self%eq__(other)
end function neq__
@ -314,11 +311,11 @@ end function neq__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function pow_scal__(self,expon)
class(quaternion), intent(in) :: self
real(pReal), intent(in) :: expon
pow_scal__ = exp(log(self)*expon)
class(quaternion), intent(in) :: self
real(pReal), intent(in) :: expon
pow_scal__ = exp(log(self)*expon)
end function pow_scal__
@ -327,11 +324,11 @@ end function pow_scal__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function pow_quat__(self,expon)
class(quaternion), intent(in) :: self
type(quaternion), intent(in) :: expon
pow_quat__ = exp(log(self)*expon)
class(quaternion), intent(in) :: self
type(quaternion), intent(in) :: expon
pow_quat__ = exp(log(self)*expon)
end function pow_quat__
@ -341,15 +338,15 @@ end function pow_quat__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function exp__(self)
class(quaternion), intent(in) :: self
real(pReal) :: absImag
class(quaternion), intent(in) :: self
real(pReal) :: absImag
absImag = norm2([self%x, self%y, self%z])
absImag = norm2([self%x, self%y, self%z])
exp__ = exp(self%w) * [ cos(absImag), &
self%x/absImag * sin(absImag), &
self%y/absImag * sin(absImag), &
self%z/absImag * sin(absImag)]
exp__ = exp(self%w) * [ cos(absImag), &
self%x/absImag * sin(absImag), &
self%y/absImag * sin(absImag), &
self%z/absImag * sin(absImag)]
end function exp__
@ -360,16 +357,16 @@ end function exp__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function log__(self)
class(quaternion), intent(in) :: self
real(pReal) :: absImag
class(quaternion), intent(in) :: self
real(pReal) :: absImag
absImag = norm2([self%x, self%y, self%z])
absImag = norm2([self%x, self%y, self%z])
log__ = [log(abs(self)), &
self%x/absImag * acos(self%w/abs(self)), &
self%y/absImag * acos(self%w/abs(self)), &
self%z/absImag * acos(self%w/abs(self))]
log__ = [log(abs(self)), &
self%x/absImag * acos(self%w/abs(self)), &
self%y/absImag * acos(self%w/abs(self)), &
self%z/absImag * acos(self%w/abs(self))]
end function log__
@ -378,10 +375,10 @@ end function log__
!---------------------------------------------------------------------------------------------------
real(pReal) elemental function abs__(a)
class(quaternion), intent(in) :: a
class(quaternion), intent(in) :: a
abs__ = norm2([a%w,a%x,a%y,a%z])
abs__ = norm2([a%w,a%x,a%y,a%z])
end function abs__
@ -390,10 +387,10 @@ end function abs__
!---------------------------------------------------------------------------------------------------
real(pReal) elemental function dot_product__(a,b)
class(quaternion), intent(in) :: a,b
class(quaternion), intent(in) :: a,b
dot_product__ = a%w*b%w + a%x*b%x + a%y*b%y + a%z*b%z
dot_product__ = a%w*b%w + a%x*b%x + a%y*b%y + a%z*b%z
end function dot_product__
@ -402,10 +399,10 @@ end function dot_product__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function conjg__(a)
class(quaternion), intent(in) :: a
class(quaternion), intent(in) :: a
conjg__ = quaternion([a%w, -a%x, -a%y, -a%z])
conjg__ = quaternion([a%w, -a%x, -a%y, -a%z])
end function conjg__
@ -414,10 +411,10 @@ end function conjg__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function quat_homomorphed(a)
class(quaternion), intent(in) :: a
class(quaternion), intent(in) :: a
quat_homomorphed = quaternion(-[a%w,a%x,a%y,a%z])
quat_homomorphed = quaternion(-[a%w,a%x,a%y,a%z])
end function quat_homomorphed
end module quaternions

16
src/results.f90
View File

@ -5,6 +5,9 @@
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!--------------------------------------------------------------------------------------------------
module results
use DAMASK_interface
use rotations
use numerics
use HDF5_utilities
#ifdef PETSc
use PETSC
@ -55,8 +58,6 @@ module results
contains
subroutine results_init
use DAMASK_interface, only: &
getSolverJobName
character(len=pStringLen) :: commandLine
@ -83,9 +84,6 @@ end subroutine results_init
!> @brief opens the results file to append data
!--------------------------------------------------------------------------------------------------
subroutine results_openJobFile
use DAMASK_interface, only: &
getSolverJobName
resultsFile = HDF5_openFile(trim(getSolverJobName())//'.hdf5','a',.true.)
@ -396,8 +394,6 @@ end subroutine results_writeTensorDataset_int
!> @brief stores a scalar dataset in a group
!--------------------------------------------------------------------------------------------------
subroutine results_writeScalarDataset_rotation(group,dataset,label,description,lattice_structure)
use rotations, only: &
rotation
character(len=*), intent(in) :: label,group,description
character(len=*), intent(in), optional :: lattice_structure
@ -428,9 +424,6 @@ end subroutine results_writeScalarDataset_rotation
!> @brief adds the unique mapping from spatial position and constituent ID to results
!--------------------------------------------------------------------------------------------------
subroutine results_mapping_constituent(phaseAt,memberAt,label)
use numerics, only: &
worldrank, &
worldsize
integer, dimension(:,:), intent(in) :: phaseAt !< phase section at (constituent,element)
integer, dimension(:,:,:), intent(in) :: memberAt !< phase member at (constituent,IP,element)
@ -566,9 +559,6 @@ end subroutine results_mapping_constituent
!> @brief adds the unique mapping from spatial position and constituent ID to results
!--------------------------------------------------------------------------------------------------
subroutine results_mapping_materialpoint(homogenizationAt,memberAt,label)
use numerics, only: &
worldrank, &
worldsize
integer, dimension(:), intent(in) :: homogenizationAt !< homogenization section at (element)
integer, dimension(:,:), intent(in) :: memberAt !< homogenization member at (IP,element)

86
src/rotations.f90
View File

@ -46,12 +46,15 @@
!---------------------------------------------------------------------------------------------------
module rotations
use prec, only: &
pReal
use prec
use IO
use math
use Lambert
use quaternions
implicit none
private
type, public :: rotation
type(quaternion), private :: q
contains
@ -148,8 +151,6 @@ end subroutine
!> @details: rotation is based on unit quaternion or rotation matrix (fallback)
!---------------------------------------------------------------------------------------------------
function rotVector(self,v,active)
use prec, only: &
dEq
real(pReal), dimension(3) :: rotVector
class(rotation), intent(in) :: self
@ -260,10 +261,6 @@ end function qu2om
!> @brief convert unit quaternion to Euler angles
!---------------------------------------------------------------------------------------------------
pure function qu2eu(qu) result(eu)
use prec, only: &
dEq0
use math, only: &
PI
type(quaternion), intent(in) :: qu
real(pReal), dimension(3) :: eu
@ -294,12 +291,6 @@ end function qu2eu
!> @brief convert unit quaternion to axis angle pair
!---------------------------------------------------------------------------------------------------
pure function qu2ax(qu) result(ax)
use prec, only: &
dEq0, &
dNeq0
use math, only: &
PI, &
math_clip
type(quaternion), intent(in) :: qu
real(pReal), dimension(4) :: ax
@ -324,13 +315,6 @@ end function qu2ax
!> @brief convert unit quaternion to Rodrigues vector
!---------------------------------------------------------------------------------------------------
pure function qu2ro(qu) result(ro)
use, intrinsic :: IEEE_ARITHMETIC, only: &
IEEE_value, &
IEEE_positive_inf
use prec, only: &
dEq0
use math, only: &
math_clip
type(quaternion), intent(in) :: qu
real(pReal), dimension(4) :: ro
@ -358,10 +342,6 @@ end function qu2ro
!> @brief convert unit quaternion to homochoric
!---------------------------------------------------------------------------------------------------
pure function qu2ho(qu) result(ho)
use prec, only: &
dEq0
use math, only: &
math_clip
type(quaternion), intent(in) :: qu
real(pReal), dimension(3) :: ho
@ -415,8 +395,6 @@ end function om2qu
!> @brief orientation matrix to Euler angles
!---------------------------------------------------------------------------------------------------
pure function om2eu(om) result(eu)
use math, only: &
PI
real(pReal), intent(in), dimension(3,3) :: om
real(pReal), dimension(3) :: eu
@ -441,15 +419,6 @@ end function om2eu
!> @brief convert orientation matrix to axis angle pair
!---------------------------------------------------------------------------------------------------
function om2ax(om) result(ax)
use prec, only: &
dEq0, &
cEq, &
dNeq0
use IO, only: &
IO_error
use math, only: &
math_clip, &
math_trace33
real(pReal), intent(in) :: om(3,3)
real(pReal) :: ax(4)
@ -560,8 +529,6 @@ end function eu2qu
!> @brief Euler angles to orientation matrix
!---------------------------------------------------------------------------------------------------
pure function eu2om(eu) result(om)
use prec, only: &
dEq0
real(pReal), intent(in), dimension(3) :: eu
real(pReal), dimension(3,3) :: om
@ -591,11 +558,6 @@ end function eu2om
!> @brief convert euler to axis angle
!---------------------------------------------------------------------------------------------------
pure function eu2ax(eu) result(ax)
use prec, only: &
dEq0, &
dEq
use math, only: &
PI
real(pReal), intent(in), dimension(3) :: eu
real(pReal), dimension(4) :: ax
@ -625,13 +587,6 @@ end function eu2ax
!> @brief Euler angles to Rodrigues vector
!---------------------------------------------------------------------------------------------------
pure function eu2ro(eu) result(ro)
use prec, only: &
dEq0
use, intrinsic :: IEEE_ARITHMETIC, only: &
IEEE_value, &
IEEE_positive_inf
use math, only: &
PI
real(pReal), intent(in), dimension(3) :: eu
real(pReal), dimension(4) :: ro
@ -681,8 +636,6 @@ end function eu2cu
!> @brief convert axis angle pair to quaternion
!---------------------------------------------------------------------------------------------------
pure function ax2qu(ax) result(qu)
use prec, only: &
dEq0
real(pReal), intent(in), dimension(4) :: ax
type(quaternion) :: qu
@ -755,13 +708,6 @@ end function ax2eu
!> @brief convert axis angle pair to Rodrigues vector
!---------------------------------------------------------------------------------------------------
pure function ax2ro(ax) result(ro)
use, intrinsic :: IEEE_ARITHMETIC, only: &
IEEE_value, &
IEEE_positive_inf
use prec, only: &
dEq0
use math, only: &
PI
real(pReal), intent(in), dimension(4) :: ax
real(pReal), dimension(4) :: ro
@ -858,12 +804,6 @@ end function ro2eu
!> @brief convert Rodrigues vector to axis angle pair
!---------------------------------------------------------------------------------------------------
pure function ro2ax(ro) result(ax)
use, intrinsic :: IEEE_ARITHMETIC, only: &
IEEE_is_finite
use prec, only: &
dEq0
use math, only: &
PI
real(pReal), intent(in), dimension(4) :: ro
real(pReal), dimension(4) :: ax
@ -890,12 +830,6 @@ end function ro2ax
!> @brief convert Rodrigues vector to homochoric
!---------------------------------------------------------------------------------------------------
pure function ro2ho(ro) result(ho)
use, intrinsic :: IEEE_ARITHMETIC, only: &
IEEE_is_finite
use prec, only: &
dEq0
use math, only: &
PI
real(pReal), intent(in), dimension(4) :: ro
real(pReal), dimension(3) :: ho
@ -973,8 +907,6 @@ end function ho2eu
!> @brief convert homochoric to axis angle pair
!---------------------------------------------------------------------------------------------------
pure function ho2ax(ho) result(ax)
use prec, only: &
dEq0
real(pReal), intent(in), dimension(3) :: ho
real(pReal), dimension(4) :: ax
@ -1029,13 +961,11 @@ end function ho2ro
!> @brief convert homochoric to cubochoric
!---------------------------------------------------------------------------------------------------
function ho2cu(ho) result(cu)
use Lambert, only: &
LambertBallToCube
real(pReal), intent(in), dimension(3) :: ho
real(pReal), dimension(3) :: cu
cu = LambertBallToCube(ho)
cu = Lambert_BallToCube(ho)
end function ho2cu
@ -1115,13 +1045,11 @@ end function cu2ro
!> @brief convert cubochoric to homochoric
!---------------------------------------------------------------------------------------------------
function cu2ho(cu) result(ho)
use Lambert, only: &
LambertCubeToBall
real(pReal), intent(in), dimension(3) :: cu
real(pReal), dimension(3) :: ho
ho = LambertCubeToBall(cu)
ho = Lambert_CubeToBall(cu)
end function cu2ho

465
src/source_damage_anisoBrittle.f90
View File

@ -5,55 +5,62 @@
!> @details to be done
!--------------------------------------------------------------------------------------------------
module source_damage_anisoBrittle
use prec
use prec
use debug
use IO
use math
use material
use config
use lattice
implicit none
private
integer, dimension(:), allocatable, public, protected :: &
source_damage_anisoBrittle_offset, & !< which source is my current source mechanism?
source_damage_anisoBrittle_instance !< instance of source mechanism
implicit none
private
integer, dimension(:,:), allocatable, target, public :: &
source_damage_anisoBrittle_sizePostResult !< size of each post result output
integer, dimension(:), allocatable, public, protected :: &
source_damage_anisoBrittle_offset, & !< which source is my current source mechanism?
source_damage_anisoBrittle_instance !< instance of source mechanism
character(len=64), dimension(:,:), allocatable, target, public :: &
source_damage_anisoBrittle_output !< name of each post result output
integer, dimension(:,:), allocatable, private :: &
source_damage_anisoBrittle_Ncleavage !< number of cleavage systems per family
integer, dimension(:,:), allocatable, target, public :: &
source_damage_anisoBrittle_sizePostResult !< size of each post result output
enum, bind(c)
enumerator :: undefined_ID, &
damage_drivingforce_ID
end enum
character(len=64), dimension(:,:), allocatable, target, public :: &
source_damage_anisoBrittle_output !< name of each post result output
integer, dimension(:,:), allocatable :: &
source_damage_anisoBrittle_Ncleavage !< number of cleavage systems per family
enum, bind(c)
enumerator :: undefined_ID, &
damage_drivingforce_ID
end enum
type, private :: tParameters !< container type for internal constitutive parameters
real(pReal) :: &
aTol, &
sdot_0, &
N
real(pReal), dimension(:), allocatable :: &
critDisp, &
critLoad
real(pReal), dimension(:,:,:,:), allocatable :: &
cleavage_systems
integer :: &
totalNcleavage
integer, dimension(:), allocatable :: &
Ncleavage
integer(kind(undefined_ID)), allocatable, dimension(:) :: &
outputID !< ID of each post result output
end type tParameters
type :: tParameters !< container type for internal constitutive parameters
real(pReal) :: &
aTol, &
sdot_0, &
N
real(pReal), dimension(:), allocatable :: &
critDisp, &
critLoad
real(pReal), dimension(:,:,:,:), allocatable :: &
cleavage_systems
integer :: &
totalNcleavage
integer, dimension(:), allocatable :: &
Ncleavage
integer(kind(undefined_ID)), allocatable, dimension(:) :: &
outputID !< ID of each post result output
end type tParameters
type(tParameters), dimension(:), allocatable, private :: param !< containers of constitutive parameters (len Ninstance)
type(tParameters), dimension(:), allocatable :: param !< containers of constitutive parameters (len Ninstance)
public :: &
source_damage_anisoBrittle_init, &
source_damage_anisoBrittle_dotState, &
source_damage_anisobrittle_getRateAndItsTangent, &
source_damage_anisoBrittle_postResults
public :: &
source_damage_anisoBrittle_init, &
source_damage_anisoBrittle_dotState, &
source_damage_anisobrittle_getRateAndItsTangent, &
source_damage_anisoBrittle_postResults
contains
@ -63,266 +70,230 @@ contains
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine source_damage_anisoBrittle_init
use debug, only: &
debug_level,&
debug_constitutive,&
debug_levelBasic
use IO, only: &
IO_error
use math, only: &
math_expand
use material, only: &
material_allocateSourceState, &
phase_source, &
phase_Nsources, &
phase_Noutput, &
SOURCE_damage_anisoBrittle_label, &
SOURCE_damage_anisoBrittle_ID, &
material_phase, &
sourceState
use config, only: &
config_phase, &
material_Nphase
use lattice, only: &
lattice_SchmidMatrix_cleavage, &
lattice_maxNcleavageFamily
integer :: Ninstance,phase,instance,source,sourceOffset
integer :: NofMyPhase,p ,i
integer, dimension(0), parameter :: emptyIntArray = [integer::]
character(len=65536), dimension(0), parameter :: emptyStringArray = [character(len=65536)::]
integer(kind(undefined_ID)) :: &
outputID
integer :: Ninstance,phase,instance,source,sourceOffset
integer :: NofMyPhase,p ,i
integer, dimension(0), parameter :: emptyIntArray = [integer::]
character(len=65536), dimension(0), parameter :: emptyStringArray = [character(len=65536)::]
integer(kind(undefined_ID)) :: &
outputID
character(len=pStringLen) :: &
extmsg = ''
character(len=65536), dimension(:), allocatable :: &
outputs
character(len=pStringLen) :: &
extmsg = ''
character(len=65536), dimension(:), allocatable :: &
outputs
write(6,'(/,a)') ' <<<+- source_'//SOURCE_DAMAGE_ANISOBRITTLE_LABEL//' init -+>>>'
write(6,'(/,a)') ' <<<+- source_'//SOURCE_DAMAGE_ANISOBRITTLE_LABEL//' init -+>>>'
Ninstance = int(count(phase_source == SOURCE_damage_anisoBrittle_ID))
if (Ninstance == 0) return
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
allocate(source_damage_anisoBrittle_offset(material_Nphase), source=0)
allocate(source_damage_anisoBrittle_instance(material_Nphase), source=0)
do phase = 1, material_Nphase
source_damage_anisoBrittle_instance(phase) = count(phase_source(:,1:phase) == source_damage_anisoBrittle_ID)
do source = 1, phase_Nsources(phase)
if (phase_source(source,phase) == source_damage_anisoBrittle_ID) &
source_damage_anisoBrittle_offset(phase) = source
enddo
enddo
allocate(source_damage_anisoBrittle_sizePostResult(maxval(phase_Noutput),Ninstance), source=0)
allocate(source_damage_anisoBrittle_output(maxval(phase_Noutput),Ninstance))
source_damage_anisoBrittle_output = ''
Ninstance = count(phase_source == SOURCE_damage_anisoBrittle_ID)
if (Ninstance == 0) return
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
allocate(source_damage_anisoBrittle_offset(material_Nphase), source=0)
allocate(source_damage_anisoBrittle_instance(material_Nphase), source=0)
do phase = 1, material_Nphase
source_damage_anisoBrittle_instance(phase) = count(phase_source(:,1:phase) == source_damage_anisoBrittle_ID)
do source = 1, phase_Nsources(phase)
if (phase_source(source,phase) == source_damage_anisoBrittle_ID) &
source_damage_anisoBrittle_offset(phase) = source
enddo
enddo
allocate(source_damage_anisoBrittle_sizePostResult(maxval(phase_Noutput),Ninstance), source=0)
allocate(source_damage_anisoBrittle_output(maxval(phase_Noutput),Ninstance))
source_damage_anisoBrittle_output = ''
allocate(source_damage_anisoBrittle_Ncleavage(lattice_maxNcleavageFamily,Ninstance), source=0)
allocate(source_damage_anisoBrittle_Ncleavage(lattice_maxNcleavageFamily,Ninstance), source=0)
allocate(param(Ninstance))
do p=1, size(config_phase)
if (all(phase_source(:,p) /= SOURCE_DAMAGE_ANISOBRITTLE_ID)) cycle
associate(prm => param(source_damage_anisoBrittle_instance(p)), &
config => config_phase(p))
prm%aTol = config%getFloat('anisobrittle_atol',defaultVal = 1.0e-3_pReal)
allocate(param(Ninstance))
do p=1, size(config_phase)
if (all(phase_source(:,p) /= SOURCE_DAMAGE_ANISOBRITTLE_ID)) cycle
associate(prm => param(source_damage_anisoBrittle_instance(p)), &
config => config_phase(p))
prm%aTol = config%getFloat('anisobrittle_atol',defaultVal = 1.0e-3_pReal)
prm%N = config%getFloat('anisobrittle_ratesensitivity')
prm%sdot_0 = config%getFloat('anisobrittle_sdot0')
! sanity checks
if (prm%aTol < 0.0_pReal) extmsg = trim(extmsg)//' anisobrittle_atol'
if (prm%N <= 0.0_pReal) extmsg = trim(extmsg)//' anisobrittle_ratesensitivity'
if (prm%sdot_0 <= 0.0_pReal) extmsg = trim(extmsg)//' anisobrittle_sdot0'
prm%Ncleavage = config%getInts('ncleavage',defaultVal=emptyIntArray)
prm%N = config%getFloat('anisobrittle_ratesensitivity')
prm%sdot_0 = config%getFloat('anisobrittle_sdot0')
! sanity checks
if (prm%aTol < 0.0_pReal) extmsg = trim(extmsg)//' anisobrittle_atol'
if (prm%N <= 0.0_pReal) extmsg = trim(extmsg)//' anisobrittle_ratesensitivity'
if (prm%sdot_0 <= 0.0_pReal) extmsg = trim(extmsg)//' anisobrittle_sdot0'
prm%Ncleavage = config%getInts('ncleavage',defaultVal=emptyIntArray)
prm%critDisp = config%getFloats('anisobrittle_criticaldisplacement',requiredSize=size(prm%Ncleavage))
prm%critLoad = config%getFloats('anisobrittle_criticalload', requiredSize=size(prm%Ncleavage))
prm%cleavage_systems = lattice_SchmidMatrix_cleavage (prm%Ncleavage,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal))
prm%critDisp = config%getFloats('anisobrittle_criticaldisplacement',requiredSize=size(prm%Ncleavage))
prm%critLoad = config%getFloats('anisobrittle_criticalload', requiredSize=size(prm%Ncleavage))
prm%cleavage_systems = lattice_SchmidMatrix_cleavage (prm%Ncleavage,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal))
! expand: family => system
prm%critDisp = math_expand(prm%critDisp, prm%Ncleavage)
prm%critLoad = math_expand(prm%critLoad, prm%Ncleavage)
if (any(prm%critLoad < 0.0_pReal)) extmsg = trim(extmsg)//' anisobrittle_criticalload'
if (any(prm%critDisp < 0.0_pReal)) extmsg = trim(extmsg)//' anisobrittle_criticaldisplacement'
! expand: family => system
prm%critDisp = math_expand(prm%critDisp, prm%Ncleavage)
prm%critLoad = math_expand(prm%critLoad, prm%Ncleavage)
if (any(prm%critLoad < 0.0_pReal)) extmsg = trim(extmsg)//' anisobrittle_criticalload'
if (any(prm%critDisp < 0.0_pReal)) extmsg = trim(extmsg)//' anisobrittle_criticaldisplacement'
!--------------------------------------------------------------------------------------------------
! exit if any parameter is out of range
if (extmsg /= '') &
call IO_error(211,ext_msg=trim(extmsg)//'('//SOURCE_DAMAGE_ANISOBRITTLE_LABEL//')')
if (extmsg /= '') &
call IO_error(211,ext_msg=trim(extmsg)//'('//SOURCE_DAMAGE_ANISOBRITTLE_LABEL//')')
!--------------------------------------------------------------------------------------------------
! output pararameters
outputs = config%getStrings('(output)',defaultVal=emptyStringArray)
allocate(prm%outputID(0))
do i=1, size(outputs)
outputID = undefined_ID
select case(outputs(i))
case ('anisobrittle_drivingforce')
source_damage_anisoBrittle_sizePostResult(i,source_damage_anisoBrittle_instance(p)) = 1
source_damage_anisoBrittle_output(i,source_damage_anisoBrittle_instance(p)) = outputs(i)
prm%outputID = [prm%outputID, damage_drivingforce_ID]
outputs = config%getStrings('(output)',defaultVal=emptyStringArray)
allocate(prm%outputID(0))
do i=1, size(outputs)
outputID = undefined_ID
select case(outputs(i))
case ('anisobrittle_drivingforce')
source_damage_anisoBrittle_sizePostResult(i,source_damage_anisoBrittle_instance(p)) = 1
source_damage_anisoBrittle_output(i,source_damage_anisoBrittle_instance(p)) = outputs(i)
prm%outputID = [prm%outputID, damage_drivingforce_ID]
end select
end select
enddo
enddo
end associate
phase = p
NofMyPhase=count(material_phase==phase)
instance = source_damage_anisoBrittle_instance(phase)
sourceOffset = source_damage_anisoBrittle_offset(phase)
end associate
phase = p
NofMyPhase=count(material_phase==phase)
instance = source_damage_anisoBrittle_instance(phase)
sourceOffset = source_damage_anisoBrittle_offset(phase)
call material_allocateSourceState(phase,sourceOffset,NofMyPhase,1,1,0)
sourceState(phase)%p(sourceOffset)%sizePostResults = sum(source_damage_anisoBrittle_sizePostResult(:,instance))
sourceState(phase)%p(sourceOffset)%aTolState=param(instance)%aTol
call material_allocateSourceState(phase,sourceOffset,NofMyPhase,1,1,0)
sourceState(phase)%p(sourceOffset)%sizePostResults = sum(source_damage_anisoBrittle_sizePostResult(:,instance))
sourceState(phase)%p(sourceOffset)%aTolState=param(instance)%aTol
source_damage_anisoBrittle_Ncleavage(1:size(param(instance)%Ncleavage),instance) = param(instance)%Ncleavage
enddo
source_damage_anisoBrittle_Ncleavage(1:size(param(instance)%Ncleavage),instance) = param(instance)%Ncleavage
enddo
end subroutine source_damage_anisoBrittle_init
!--------------------------------------------------------------------------------------------------
!> @brief calculates derived quantities from state
!--------------------------------------------------------------------------------------------------
subroutine source_damage_anisoBrittle_dotState(S, ipc, ip, el)
use math, only: &
math_mul33xx33
use material, only: &
phaseAt, phasememberAt, &
sourceState, &
material_homogenizationAt, &
damage, &
damageMapping
use lattice, only: &
lattice_Scleavage, &
lattice_maxNcleavageFamily, &
lattice_NcleavageSystem
integer, intent(in) :: &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
real(pReal), intent(in), dimension(3,3) :: &
S
integer :: &
phase, &
constituent, &
instance, &
sourceOffset, &
damageOffset, &
homog, &
f, i, index_myFamily, index
real(pReal) :: &
traction_d, traction_t, traction_n, traction_crit
integer, intent(in) :: &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
real(pReal), intent(in), dimension(3,3) :: &
S
integer :: &
phase, &
constituent, &
instance, &
sourceOffset, &
damageOffset, &
homog, &
f, i, index_myFamily, index
real(pReal) :: &
traction_d, traction_t, traction_n, traction_crit
phase = phaseAt(ipc,ip,el)
constituent = phasememberAt(ipc,ip,el)
instance = source_damage_anisoBrittle_instance(phase)
sourceOffset = source_damage_anisoBrittle_offset(phase)
homog = material_homogenizationAt(el)
damageOffset = damageMapping(homog)%p(ip,el)
sourceState(phase)%p(sourceOffset)%dotState(1,constituent) = 0.0_pReal
index = 1
do f = 1,lattice_maxNcleavageFamily
index_myFamily = sum(lattice_NcleavageSystem(1:f-1,phase)) ! at which index starts my family
do i = 1,source_damage_anisoBrittle_Ncleavage(f,instance) ! process each (active) cleavage system in family
phase = phaseAt(ipc,ip,el)
constituent = phasememberAt(ipc,ip,el)
instance = source_damage_anisoBrittle_instance(phase)
sourceOffset = source_damage_anisoBrittle_offset(phase)
homog = material_homogenizationAt(el)
damageOffset = damageMapping(homog)%p(ip,el)
sourceState(phase)%p(sourceOffset)%dotState(1,constituent) = 0.0_pReal
index = 1
do f = 1,lattice_maxNcleavageFamily
index_myFamily = sum(lattice_NcleavageSystem(1:f-1,phase)) ! at which index starts my family
do i = 1,source_damage_anisoBrittle_Ncleavage(f,instance) ! process each (active) cleavage system in family
traction_d = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,1,index_myFamily+i,phase))
traction_t = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,2,index_myFamily+i,phase))
traction_n = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,3,index_myFamily+i,phase))
traction_crit = param(instance)%critLoad(index)* &
damage(homog)%p(damageOffset)*damage(homog)%p(damageOffset)
traction_d = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,1,index_myFamily+i,phase))
traction_t = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,2,index_myFamily+i,phase))
traction_n = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,3,index_myFamily+i,phase))
traction_crit = param(instance)%critLoad(index)* &
damage(homog)%p(damageOffset)*damage(homog)%p(damageOffset)
sourceState(phase)%p(sourceOffset)%dotState(1,constituent) = &
sourceState(phase)%p(sourceOffset)%dotState(1,constituent) + &
param(instance)%sdot_0* &
((max(0.0_pReal, abs(traction_d) - traction_crit)/traction_crit)**param(instance)%N + &
(max(0.0_pReal, abs(traction_t) - traction_crit)/traction_crit)**param(instance)%N + &
(max(0.0_pReal, abs(traction_n) - traction_crit)/traction_crit)**param(instance)%N)/ &
param(instance)%critDisp(index)
sourceState(phase)%p(sourceOffset)%dotState(1,constituent) = &
sourceState(phase)%p(sourceOffset)%dotState(1,constituent) + &
param(instance)%sdot_0* &
((max(0.0_pReal, abs(traction_d) - traction_crit)/traction_crit)**param(instance)%N + &
(max(0.0_pReal, abs(traction_t) - traction_crit)/traction_crit)**param(instance)%N + &
(max(0.0_pReal, abs(traction_n) - traction_crit)/traction_crit)**param(instance)%N)/ &
param(instance)%critDisp(index)
index = index + 1
enddo
enddo
index = index + 1
enddo
enddo
end subroutine source_damage_anisoBrittle_dotState
!--------------------------------------------------------------------------------------------------
!> @brief returns local part of nonlocal damage driving force
!--------------------------------------------------------------------------------------------------
subroutine source_damage_anisobrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
use material, only: &
sourceState
integer, intent(in) :: &
phase, &
constituent
real(pReal), intent(in) :: &
phi
real(pReal), intent(out) :: &
localphiDot, &
dLocalphiDot_dPhi
integer :: &
sourceOffset
integer, intent(in) :: &
phase, &
constituent
real(pReal), intent(in) :: &
phi
real(pReal), intent(out) :: &
localphiDot, &
dLocalphiDot_dPhi
integer :: &
sourceOffset
sourceOffset = source_damage_anisoBrittle_offset(phase)
localphiDot = 1.0_pReal &
- sourceState(phase)%p(sourceOffset)%state(1,constituent)*phi
dLocalphiDot_dPhi = -sourceState(phase)%p(sourceOffset)%state(1,constituent)
sourceOffset = source_damage_anisoBrittle_offset(phase)
localphiDot = 1.0_pReal &
- sourceState(phase)%p(sourceOffset)%state(1,constituent)*phi
dLocalphiDot_dPhi = -sourceState(phase)%p(sourceOffset)%state(1,constituent)
end subroutine source_damage_anisobrittle_getRateAndItsTangent
!--------------------------------------------------------------------------------------------------
!> @brief return array of local damage results
!--------------------------------------------------------------------------------------------------
function source_damage_anisoBrittle_postResults(phase, constituent)
use material, only: &
sourceState
integer, intent(in) :: &
phase, &
constituent
real(pReal), dimension(sum(source_damage_anisoBrittle_sizePostResult(:, &
source_damage_anisoBrittle_instance(phase)))) :: &
source_damage_anisoBrittle_postResults
integer, intent(in) :: &
phase, &
constituent
integer :: &
instance, sourceOffset, o, c
instance = source_damage_anisoBrittle_instance(phase)
sourceOffset = source_damage_anisoBrittle_offset(phase)
real(pReal), dimension(sum(source_damage_anisoBrittle_sizePostResult(:, &
source_damage_anisoBrittle_instance(phase)))) :: &
source_damage_anisoBrittle_postResults
c = 0
integer :: &
instance, sourceOffset, o, c
instance = source_damage_anisoBrittle_instance(phase)
sourceOffset = source_damage_anisoBrittle_offset(phase)
do o = 1,size(param(instance)%outputID)
select case(param(instance)%outputID(o))
case (damage_drivingforce_ID)
source_damage_anisoBrittle_postResults(c+1) = &
sourceState(phase)%p(sourceOffset)%state(1,constituent)
c = c + 1
c = 0
end select
enddo
do o = 1,size(param(instance)%outputID)
select case(param(instance)%outputID(o))
case (damage_drivingforce_ID)
source_damage_anisoBrittle_postResults(c+1) = &
sourceState(phase)%p(sourceOffset)%state(1,constituent)
c = c + 1
end select
enddo
end function source_damage_anisoBrittle_postResults
end module source_damage_anisoBrittle

2
src/source_damage_isoBrittle.f90
View File

@ -84,7 +84,7 @@ subroutine source_damage_isoBrittle_init
write(6,'(/,a)') ' <<<+- source_'//SOURCE_DAMAGE_ISOBRITTLE_LABEL//' init -+>>>'
Ninstance = int(count(phase_source == SOURCE_damage_isoBrittle_ID))
Ninstance = count(phase_source == SOURCE_damage_isoBrittle_ID)
if (Ninstance == 0) return
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &

34
src/source_thermal_dissipation.f90
View File

@ -5,27 +5,30 @@
!> @details to be done
!--------------------------------------------------------------------------------------------------
module source_thermal_dissipation
use prec, only: &
pReal
use prec
use debug
use material
use config
implicit none
private
integer, dimension(:), allocatable, public, protected :: &
source_thermal_dissipation_offset, & !< which source is my current thermal dissipation mechanism?
source_thermal_dissipation_instance !< instance of thermal dissipation source mechanism
source_thermal_dissipation_offset, & !< which source is my current thermal dissipation mechanism?
source_thermal_dissipation_instance !< instance of thermal dissipation source mechanism
integer, dimension(:,:), allocatable, target, public :: &
source_thermal_dissipation_sizePostResult !< size of each post result output
source_thermal_dissipation_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: &
source_thermal_dissipation_output !< name of each post result output
source_thermal_dissipation_output !< name of each post result output
type, private :: tParameters !< container type for internal constitutive parameters
type :: tParameters !< container type for internal constitutive parameters
real(pReal) :: &
kappa
end type tParameters
type(tParameters), dimension(:), allocatable, private :: param !< containers of constitutive parameters (len Ninstance)
type(tParameters), dimension(:), allocatable :: param !< containers of constitutive parameters (len Ninstance)
public :: &
@ -40,21 +43,6 @@ contains
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine source_thermal_dissipation_init
use debug, only: &
debug_level,&
debug_constitutive,&
debug_levelBasic
use material, only: &
material_allocateSourceState, &
phase_source, &
phase_Nsources, &
phase_Noutput, &
SOURCE_thermal_dissipation_label, &
SOURCE_thermal_dissipation_ID, &
material_phase
use config, only: &
config_phase, &
material_Nphase
integer :: Ninstance,instance,source,sourceOffset
integer :: NofMyPhase,p

31
src/source_thermal_externalheat.f90
View File

@ -5,11 +5,14 @@
!> @brief material subroutine for variable heat source
!--------------------------------------------------------------------------------------------------
module source_thermal_externalheat
use prec, only: &
pReal
use prec
use debug
use material
use config
implicit none
private
integer, dimension(:), allocatable, public, protected :: &
source_thermal_externalheat_offset, & !< which source is my current thermal dissipation mechanism?
source_thermal_externalheat_instance !< instance of thermal dissipation source mechanism
@ -23,7 +26,7 @@ module source_thermal_externalheat
integer, dimension(:), allocatable, target, public :: &
source_thermal_externalheat_Noutput !< number of outputs per instance of this source
type, private :: tParameters !< container type for internal constitutive parameters
type :: tParameters !< container type for internal constitutive parameters
real(pReal), dimension(:), allocatable :: &
time, &
heat_rate
@ -31,7 +34,7 @@ module source_thermal_externalheat
nIntervals
end type tParameters
type(tParameters), dimension(:), allocatable, private :: param !< containers of constitutive parameters (len Ninstance)
type(tParameters), dimension(:), allocatable :: param !< containers of constitutive parameters (len Ninstance)
public :: &
@ -47,22 +50,6 @@ contains
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine source_thermal_externalheat_init
use debug, only: &
debug_level,&
debug_constitutive,&
debug_levelBasic
use material, only: &
material_allocateSourceState, &
material_phase, &
phase_source, &
phase_Nsources, &
phase_Noutput, &
SOURCE_thermal_externalheat_label, &
SOURCE_thermal_externalheat_ID
use config, only: &
config_phase, &
material_Nphase
integer :: maxNinstance,instance,source,sourceOffset,NofMyPhase,p
@ -116,8 +103,6 @@ end subroutine source_thermal_externalheat_init
!> @details state only contains current time to linearly interpolate given heat powers
!--------------------------------------------------------------------------------------------------
subroutine source_thermal_externalheat_dotState(phase, of)
use material, only: &
sourceState
integer, intent(in) :: &
phase, &
@ -135,8 +120,6 @@ end subroutine source_thermal_externalheat_dotState
!> @brief returns local heat generation rate
!--------------------------------------------------------------------------------------------------
subroutine source_thermal_externalheat_getRateAndItsTangent(TDot, dTDot_dT, phase, of)
use material, only: &
sourceState
integer, intent(in) :: &
phase, &

78
src/thermal_adiabatic.f90
View File

@ -3,9 +3,16 @@
!> @brief material subroutine for adiabatic temperature evolution
!--------------------------------------------------------------------------------------------------
module thermal_adiabatic
use prec, only: &
pReal
use prec
use config
use numerics
use material
use source_thermal_dissipation
use source_thermal_externalheat
use crystallite
use lattice
use mesh
implicit none
private
@ -21,7 +28,7 @@ module thermal_adiabatic
enumerator :: undefined_ID, &
temperature_ID
end enum
integer(kind(undefined_ID)), dimension(:,:), allocatable, private :: &
integer(kind(undefined_ID)), dimension(:,:), allocatable :: &
thermal_adiabatic_outputID !< ID of each post result output
@ -41,21 +48,6 @@ contains
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine thermal_adiabatic_init
use material, only: &
thermal_type, &
thermal_typeInstance, &
homogenization_Noutput, &
THERMAL_ADIABATIC_label, &
THERMAL_adiabatic_ID, &
material_homogenizationAt, &
mappingHomogenization, &
thermalState, &
thermalMapping, &
thermal_initialT, &
temperature, &
temperatureRate
use config, only: &
config_homogenization
integer :: maxNinstance,section,instance,i,sizeState,NofMyHomog
character(len=65536), dimension(0), parameter :: emptyStringArray = [character(len=65536)::]
@ -112,16 +104,6 @@ end subroutine thermal_adiabatic_init
!> @brief calculates adiabatic change in temperature based on local heat generation model
!--------------------------------------------------------------------------------------------------
function thermal_adiabatic_updateState(subdt, ip, el)
use numerics, only: &
err_thermal_tolAbs, &
err_thermal_tolRel
use material, only: &
material_homogenizationAt, &
mappingHomogenization, &
thermalState, &
temperature, &
temperatureRate, &
thermalMapping
integer, intent(in) :: &
ip, & !< integration point number
@ -156,28 +138,11 @@ function thermal_adiabatic_updateState(subdt, ip, el)
end function thermal_adiabatic_updateState
!--------------------------------------------------------------------------------------------------
!> @brief returns heat generation rate
!--------------------------------------------------------------------------------------------------
subroutine thermal_adiabatic_getSourceAndItsTangent(Tdot, dTdot_dT, T, ip, el)
use material, only: &
homogenization_Ngrains, &
material_homogenizationAt, &
mappingHomogenization, &
phaseAt, &
phasememberAt, &
thermal_typeInstance, &
phase_Nsources, &
phase_source, &
SOURCE_thermal_dissipation_ID, &
SOURCE_thermal_externalheat_ID
use source_thermal_dissipation, only: &
source_thermal_dissipation_getRateAndItsTangent
use source_thermal_externalheat, only: &
source_thermal_externalheat_getRateAndItsTangent
use crystallite, only: &
crystallite_S, &
crystallite_Lp
integer, intent(in) :: &
ip, & !< integration point number
@ -230,18 +195,12 @@ subroutine thermal_adiabatic_getSourceAndItsTangent(Tdot, dTdot_dT, T, ip, el)
dTdot_dT = dTdot_dT/real(homogenization_Ngrains(homog),pReal)
end subroutine thermal_adiabatic_getSourceAndItsTangent
!--------------------------------------------------------------------------------------------------
!> @brief returns homogenized specific heat capacity
!--------------------------------------------------------------------------------------------------
function thermal_adiabatic_getSpecificHeat(ip,el)
use lattice, only: &
lattice_specificHeat
use material, only: &
homogenization_Ngrains, &
material_phase
use mesh, only: &
mesh_element
integer, intent(in) :: &
ip, & !< integration point number
@ -270,13 +229,6 @@ end function thermal_adiabatic_getSpecificHeat
!> @brief returns homogenized mass density
!--------------------------------------------------------------------------------------------------
function thermal_adiabatic_getMassDensity(ip,el)
use lattice, only: &
lattice_massDensity
use material, only: &
homogenization_Ngrains, &
material_phase
use mesh, only: &
mesh_element
integer, intent(in) :: &
ip, & !< integration point number
@ -304,8 +256,6 @@ end function thermal_adiabatic_getMassDensity
!> @brief return array of thermal results
!--------------------------------------------------------------------------------------------------
function thermal_adiabatic_postResults(homog,instance,of) result(postResults)
use material, only: &
temperature
integer, intent(in) :: &
homog, &